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PUBCHEM-ZINC06535394

 MMsINC code: MMs03786494
Type: Ionized
Formula: C12H8N7O2-
SMILES:   O=C([O-])c1ccc(N=NC=2N=C3N=CN=C(N)C3N=2)cc1
InChI:   InChI=1/C12H9N7O2/c13-9-8-10(15-5-14-9)17-12(16-8)19-18-7-3-1-6(2-4-7)11(20)21/h1-5,8H,(H,20,21)(H2,13,14,15,16,17)/p-1/b19-18+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=37.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.243 g/mol  logS: -3.75316  SlogP: -0.3304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454703  Sterimol/B1: 2.57121  Sterimol/B2: 2.68465  Sterimol/B3: 3.78383
  Sterimol/B4: 4.88483  Sterimol/L: 16.4323 
 
 Surface and Volume Properties
  Accessible surface: 498.405  Positive charged surface: 266.13  Negative charged surface: 232.275  Volume: 237.875
  Hydrophobic surface: 201.943  Hydrophilic surface: 296.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03786493
PUBCHEM-ZINC06535394