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CHEMBRIDGE-ZINC04532161

 MMsINC code: MMs00770793
Type: Neutral
Formula: C13H10N4O5
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H10N4O5/c18-13(14-9-5-1-3-7-11(9)16(19)20)15-10-6-2-4-8-12(10)17(21)22/h1-8H,(H2,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.246 g/mol  logS: -4.83251  SlogP: 3.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065054  Sterimol/B1: 2.35686  Sterimol/B2: 2.41734  Sterimol/B3: 4.48035
  Sterimol/B4: 6.15006  Sterimol/L: 14.3185 
 
 Surface and Volume Properties
  Accessible surface: 493.301  Positive charged surface: 211.228  Negative charged surface: 282.073  Volume: 246.75
  Hydrophobic surface: 311.704  Hydrophilic surface: 181.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.