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CHEMBLOCK-ZINC04296068

 MMsINC code: MMs00547146
Type: Neutral
Formula: C21H22N6O3
SMILES:   O=C1N(C(=NC(C1)C(O)=O)NCCc1c2c([nH]c1)cccc2)c1nc(cc(n1)C)C
InChI:   InChI=1/C21H22N6O3/c1-12-9-13(2)25-21(24-12)27-18(28)10-17(19(29)30)26-20(27)22-8-7-14-11-23-16-6-4-3-5-15(14)16/h3-6,9,11,17,23H,7-8,10H2,1-2H3,(H,22,26)(H,29,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.446 g/mol  logS: -4.08153  SlogP: 1.95291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916093  Sterimol/B1: 2.3396  Sterimol/B2: 4.43274  Sterimol/B3: 4.82612
  Sterimol/B4: 11.7424  Sterimol/L: 17.2568 
 
 Surface and Volume Properties
  Accessible surface: 677.863  Positive charged surface: 433.281  Negative charged surface: 240.782  Volume: 376.375
  Hydrophobic surface: 470.699  Hydrophilic surface: 207.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00547147
CHEMBLOCK-ZINC04296068