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MAYBRIDGE-ZINC02547352

 MMsINC code: MMs02159607
Type: Neutral
Formula: C7H7N3O3
SMILES:   O\N=C(\N)/c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H7N3O3/c8-7(9-11)5-2-1-3-6(4-5)10(12)13/h1-4,11H,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.151 g/mol  logS: -2.24245  SlogP: 0.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.45722e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09849  Sterimol/B3: 2.5057
  Sterimol/B4: 6.4291  Sterimol/L: 11.2951 
 
 Surface and Volume Properties
  Accessible surface: 349.836  Positive charged surface: 160.907  Negative charged surface: 188.929  Volume: 151.625
  Hydrophobic surface: 137.474  Hydrophilic surface: 212.362
 
 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.