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ASINEX-ZINC03899175

 MMsINC code: MMs00292773
Type: Neutral
Formula: C14H7N3O6
SMILES:   O=C1N(C(=O)c2c1cc([N+](=O)[O-])cc2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H7N3O6/c18-13-11-6-5-10(17(22)23)7-12(11)14(19)15(13)8-1-3-9(4-2-8)16(20)21/h1-7H

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Potential Energy
Epot(MMFF94)=104.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.225 g/mol  logS: -5.33905  SlogP: 2.3036  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.81728e-07  Sterimol/B1: 2.09775  Sterimol/B2: 2.09863  Sterimol/B3: 3.07128
  Sterimol/B4: 5.18946  Sterimol/L: 16.8808 
 
 Surface and Volume Properties
  Accessible surface: 483.056  Positive charged surface: 170.617  Negative charged surface: 312.439  Volume: 245.5
  Hydrophobic surface: 247.867  Hydrophilic surface: 235.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.