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NCID-ZINC06004916

 MMsINC code: MMs02515632
Type: Neutral
Formula: C18H19N7O
SMILES:   Oc1ccc(cc1)\C=C(/C#N)\c1nc(nc(n1)N)N1N=C(CC1(C)C)C
InChI:   InChI=1/C18H19N7O/c1-11-9-18(2,3)25(24-11)17-22-15(21-16(20)23-17)13(10-19)8-12-4-6-14(26)7-5-12/h4-8,26H,9H2,1-3H3,(H2,20,21,22,23)/b13-8-

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Potential Energy
Epot(MMFF94)=32.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.398 g/mol  logS: -4.39972  SlogP: 2.58818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224863  Sterimol/B1: 2.79625  Sterimol/B2: 4.36969  Sterimol/B3: 6.49097
  Sterimol/B4: 6.50372  Sterimol/L: 14.5602 
 
 Surface and Volume Properties
  Accessible surface: 608.877  Positive charged surface: 376.952  Negative charged surface: 231.925  Volume: 334
  Hydrophobic surface: 344.398  Hydrophilic surface: 264.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.