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NCID-ZINC04777502

 MMsINC code: MMs02404718
Type: Neutral
Formula: C7H9N5O2
SMILES:   O=[N+]([O-])c1ccc(NNC(N)=N)cc1
InChI:   InChI=1/C7H9N5O2/c8-7(9)11-10-5-1-3-6(4-2-5)12(13)14/h1-4,10H,(H4,8,9,11)

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Potential Energy
Epot(MMFF94)=33.7662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.182 g/mol  logS: -2.22246  SlogP: 0.40477  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.24229e-07  Sterimol/B1: 2.10042  Sterimol/B2: 2.10083  Sterimol/B3: 3.74159
  Sterimol/B4: 3.94131  Sterimol/L: 13.6223 
 
 Surface and Volume Properties
  Accessible surface: 384.477  Positive charged surface: 193.759  Negative charged surface: 190.718  Volume: 168.125
  Hydrophobic surface: 147.631  Hydrophilic surface: 236.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 1  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.