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CHEMBRIDGE-ZINC01737255

 MMsINC code: MMs00695133
Type: Neutral
Formula: C15H12N4O6
SMILES:   O=C(NNC(=O)Cc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:   InChI=1/C15H12N4O6/c20-14(6-10-4-2-1-3-5-10)16-17-15(21)11-7-12(18(22)23)9-13(8-11)19(24)25/h1-5,7-9H,6H2,(H,16,20)(H,17,21)

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Potential Energy
Epot(MMFF94)=108.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.283 g/mol  logS: -5.22533  SlogP: 1.50667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333016  Sterimol/B1: 3.6172  Sterimol/B2: 3.61786  Sterimol/B3: 4.31293
  Sterimol/B4: 5.44299  Sterimol/L: 18.2926 
 
 Surface and Volume Properties
  Accessible surface: 571.636  Positive charged surface: 235.89  Negative charged surface: 335.746  Volume: 282.75
  Hydrophobic surface: 310.998  Hydrophilic surface: 260.638
 
 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.