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CHEMBRIDGE-ZINC02832209

 MMsINC code: MMs00722146
Type: Neutral
Formula: C12H15N7O
SMILES:   o1nc(C(N\N=C/c2ccc(N(C)C)cc2)=N)c(n1)N
InChI:   InChI=1/C12H15N7O/c1-19(2)9-5-3-8(4-6-9)7-15-16-11(13)10-12(14)18-20-17-10/h3-7H,1-2H3,(H2,13,16)(H2,14,18)/b15-7-

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Potential Energy
Epot(MMFF94)=135.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.3 g/mol  logS: -2.49055  SlogP: 0.66687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292741  Sterimol/B1: 2.2238  Sterimol/B2: 2.27447  Sterimol/B3: 3.55625
  Sterimol/B4: 7.64197  Sterimol/L: 15.3724 
 
 Surface and Volume Properties
  Accessible surface: 504.082  Positive charged surface: 364.88  Negative charged surface: 139.202  Volume: 253.75
  Hydrophobic surface: 263.105  Hydrophilic surface: 240.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.