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CHEMDIV-ZINC04885554

 MMsINC code: MMs00961247
Type: Neutral
Formula: C22H21N5O2
SMILES:   OC(=O)c1cc(Nc2nc3c(nc2-n2nc(cc2C)C)cc(cc3)C)c(cc1)C
InChI:   InChI=1/C22H21N5O2/c1-12-5-8-17-19(9-12)25-21(27-15(4)10-14(3)26-27)20(23-17)24-18-11-16(22(28)29)7-6-13(18)2/h5-11H,1-4H3,(H,23,24)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -4.3114  SlogP: 4.49098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224668  Sterimol/B1: 2.68746  Sterimol/B2: 2.99402  Sterimol/B3: 7.55238
  Sterimol/B4: 7.73363  Sterimol/L: 14.8163 
 
 Surface and Volume Properties
  Accessible surface: 631.738  Positive charged surface: 390.27  Negative charged surface: 241.468  Volume: 367.5
  Hydrophobic surface: 496.52  Hydrophilic surface: 135.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00961248
CHEMDIV-ZINC04885554