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NCID-ZINC05662523

 MMsINC code: MMs02483493
Type: Neutral
Formula: C7H8N4O3
SMILES:   O=C(NNc1ccc([N+](=O)[O-])cc1)N
InChI:   InChI=1/C7H8N4O3/c8-7(12)10-9-5-1-3-6(4-2-5)11(13)14/h1-4,9H,(H3,8,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.166 g/mol  logS: -2.0217  SlogP: 0.59  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.23197e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09838  Sterimol/B3: 2.46924
  Sterimol/B4: 4.99207  Sterimol/L: 13.1216 
 
 Surface and Volume Properties
  Accessible surface: 371.09  Positive charged surface: 171.274  Negative charged surface: 199.816  Volume: 162.25
  Hydrophobic surface: 146.409  Hydrophilic surface: 224.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.