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PUBCHEM-ZINC03871238

 MMsINC code: MMs03080318
Type: Neutral
Formula: C8H7N5O2
SMILES:   O=[N+]([O-])c1c2nn(cc2ccc1)C(N)=N
InChI:   InChI=1/C8H7N5O2/c9-8(10)12-4-5-2-1-3-6(13(14)15)7(5)11-12/h1-4H,(H3,9,10)

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Potential Energy
Epot(MMFF94)=72.6859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.177 g/mol  logS: -2.88712  SlogP: 0.68607  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.17036e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09938  Sterimol/B3: 3.16571
  Sterimol/B4: 6.22318  Sterimol/L: 11.4143 
 
 Surface and Volume Properties
  Accessible surface: 378.038  Positive charged surface: 186.035  Negative charged surface: 185.87  Volume: 171.75
  Hydrophobic surface: 141.653  Hydrophilic surface: 236.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.