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NCID-ZINC05385915

 MMsINC code: MMs02457511
Type: Neutral
Formula: C13H11N5O3
SMILES:   O=C1NN=C(c2[nH]nc(c12)C)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11N5O3/c1-7-11-12(16-14-7)10(15-17-13(11)19)6-8-2-4-9(5-3-8)18(20)21/h2-5H,6H2,1H3,(H,14,16)(H,17,19)

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Potential Energy
Epot(MMFF94)=96.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.263 g/mol  logS: -3.7134  SlogP: 1.31649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688398  Sterimol/B1: 3.61608  Sterimol/B2: 3.61933  Sterimol/B3: 3.9377
  Sterimol/B4: 4.52174  Sterimol/L: 15.8133 
 
 Surface and Volume Properties
  Accessible surface: 488.765  Positive charged surface: 252.539  Negative charged surface: 236.226  Volume: 243.625
  Hydrophobic surface: 257.852  Hydrophilic surface: 230.913
 
 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.