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ENAMINE-ZINC03211379

 MMsINC code: MMs01307706
Type: Tautomer
Formula: C20H23N7O
SMILES:   O=C(N\N=C/c1c(n(nc1C)CCC#N)C)c1cc2nc(n(c2cc1)CC)C
InChI:   InChI=1/C20H23N7O/c1-5-26-15(4)23-18-11-16(7-8-19(18)26)20(28)24-22-12-17-13(2)25-27(14(17)3)10-6-9-21/h7-8,11-12H,5-6,10H2,1-4H3,(H,24,28)/b22-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.452 g/mol  logS: -3.38748  SlogP: 3.38834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617069  Sterimol/B1: 3.561  Sterimol/B2: 3.86356  Sterimol/B3: 5.04368
  Sterimol/B4: 8.25584  Sterimol/L: 18.6769 
 
 Surface and Volume Properties
  Accessible surface: 670.067  Positive charged surface: 418.966  Negative charged surface: 251.101  Volume: 374.25
  Hydrophobic surface: 455.223  Hydrophilic surface: 214.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01307705
ENAMINE-ZINC03211379