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NCID-ZINC05486645

 MMsINC code: MMs02465480
Type: Neutral
Formula: C20H15N3O3
SMILES:   Oc1cc2c(n(c(Nc3ccccc3)c2[N+](=O)[O-])-c2ccccc2)cc1
InChI:   InChI=1/C20H15N3O3/c24-16-11-12-18-17(13-16)19(23(25)26)20(21-14-7-3-1-4-8-14)22(18)15-9-5-2-6-10-15/h1-13,21,24H

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Potential Energy
Epot(MMFF94)=130.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.358 g/mol  logS: -5.75251  SlogP: 4.9879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192747  Sterimol/B1: 2.98677  Sterimol/B2: 4.09944  Sterimol/B3: 5.51286
  Sterimol/B4: 7.88521  Sterimol/L: 14.7122 
 
 Surface and Volume Properties
  Accessible surface: 566.529  Positive charged surface: 287.251  Negative charged surface: 274.754  Volume: 318.75
  Hydrophobic surface: 426.871  Hydrophilic surface: 139.658
 
 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.