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IBS-ZINC04818551

 MMsINC code: MMs01898582
Type: Neutral
Formula: C20H23N7O2
SMILES:   O(C)c1ccc(cc1)C(=O)\N=C(/Nc1nc(cc(n1)C)C)\NCCc1nc[nH]c1
InChI:   InChI=1/C20H23N7O2/c1-13-10-14(2)25-20(24-13)27-19(22-9-8-16-11-21-12-23-16)26-18(28)15-4-6-17(29-3)7-5-15/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)(H2,22,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.451 g/mol  logS: -4.44644  SlogP: 2.26571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185139  Sterimol/B1: 2.21321  Sterimol/B2: 3.46992  Sterimol/B3: 5.54735
  Sterimol/B4: 8.68714  Sterimol/L: 19.4018 
 
 Surface and Volume Properties
  Accessible surface: 687.958  Positive charged surface: 497.193  Negative charged surface: 190.765  Volume: 373.75
  Hydrophobic surface: 524.266  Hydrophilic surface: 163.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01898583
IBS-ZINC04818551