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OTAVA-ZINC00344989

 MMsINC code: MMs02554974
Type: Neutral
Formula: C18H10N2O5
SMILES:   Oc1ccc(N2C(=O)c3cc([N+](=O)[O-])cc4c3c(ccc4)C2=O)cc1
InChI:   InChI=1/C18H10N2O5/c21-13-6-4-11(5-7-13)19-17(22)14-3-1-2-10-8-12(20(24)25)9-15(16(10)14)18(19)23/h1-9,21H

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Potential Energy
Epot(MMFF94)=110.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.287 g/mol  logS: -6.06475  SlogP: 3.2542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534237  Sterimol/B1: 2.48563  Sterimol/B2: 3.61981  Sterimol/B3: 3.62494
  Sterimol/B4: 8.86767  Sterimol/L: 15.7099 
 
 Surface and Volume Properties
  Accessible surface: 513.964  Positive charged surface: 232.276  Negative charged surface: 272.416  Volume: 277.75
  Hydrophobic surface: 322.78  Hydrophilic surface: 191.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.