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PUBCHEM-ZINC05687355

 MMsINC code: MMs03348608
Type: Neutral
Formula: C10H8N4O3
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1)c1[nH]ncc1
InChI:   InChI=1/C10H8N4O3/c15-10(9-4-5-11-13-9)12-7-2-1-3-8(6-7)14(16)17/h1-6H,(H,11,13)(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.199 g/mol  logS: -2.73406  SlogP: 1.5702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170715  Sterimol/B1: 2.13633  Sterimol/B2: 2.53106  Sterimol/B3: 2.89766
  Sterimol/B4: 6.18717  Sterimol/L: 14.8572 
 
 Surface and Volume Properties
  Accessible surface: 422.801  Positive charged surface: 204.257  Negative charged surface: 218.544  Volume: 197.125
  Hydrophobic surface: 236.297  Hydrophilic surface: 186.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.