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CHEMBRIDGE-ZINC02912609

 MMsINC code: MMs00740845
Type: Neutral
Formula: C11H11N7O2
SMILES:   O=[N+]([O-])NC(N\N=C/c1cn[nH]c1-c1ccccc1)=N
InChI:   InChI=1/C11H11N7O2/c12-11(17-18(19)20)16-14-7-9-6-13-15-10(9)8-4-2-1-3-5-8/h1-7H,(H,13,15)(H3,12,16,17)/b14-7-

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Potential Energy
Epot(MMFF94)=66.3668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.256 g/mol  logS: -3.51608  SlogP: 0.71627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049662  Sterimol/B1: 2.8047  Sterimol/B2: 2.99756  Sterimol/B3: 3.72286
  Sterimol/B4: 5.50394  Sterimol/L: 15.9972 
 
 Surface and Volume Properties
  Accessible surface: 484.824  Positive charged surface: 250.729  Negative charged surface: 234.094  Volume: 235.5
  Hydrophobic surface: 218.579  Hydrophilic surface: 266.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.