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CHEMBRIDGE-ZINC00297367

 MMsINC code: MMs00603231
Type: Neutral
Formula: C10H5N5O4
SMILES:   O=C1NC(=O)N=C2Nc3c(N=C12)cc([N+](=O)[O-])cc3
InChI:   InChI=1/C10H5N5O4/c16-9-7-8(13-10(17)14-9)12-5-2-1-4(15(18)19)3-6(5)11-7/h1-3H,(H2,12,13,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.181 g/mol  logS: -3.84113  SlogP: 0.7411  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.1944e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09876  Sterimol/B3: 3.20286
  Sterimol/B4: 5.45551  Sterimol/L: 14.1026 
 
 Surface and Volume Properties
  Accessible surface: 405.003  Positive charged surface: 178.57  Negative charged surface: 226.432  Volume: 196.75
  Hydrophobic surface: 123.487  Hydrophilic surface: 281.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.