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ASINEX-ZINC00187804

 MMsINC code: MMs00088043
Type: Neutral
Formula: C19H12N2O4
SMILES:   O=C1N(C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2)c1ccc(cc1)C
InChI:   InChI=1/C19H12N2O4/c1-11-5-7-12(8-6-11)20-18(22)14-4-2-3-13-16(21(24)25)10-9-15(17(13)14)19(20)23/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=122.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.315 g/mol  logS: -6.90062  SlogP: 3.85702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454532  Sterimol/B1: 3.62204  Sterimol/B2: 3.62376  Sterimol/B3: 4.5639
  Sterimol/B4: 5.17875  Sterimol/L: 16.5113 
 
 Surface and Volume Properties
  Accessible surface: 537.624  Positive charged surface: 244.613  Negative charged surface: 281.883  Volume: 290.75
  Hydrophobic surface: 405.921  Hydrophilic surface: 131.703
 
 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.