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ASINEX-ZINC00362910

 MMsINC code: MMs00124480
Type: Neutral
Formula: C13H9BrN2O3
SMILES:   Brc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2)ccc1
InChI:   InChI=1/C13H9BrN2O3/c14-10-4-2-5-11(8-10)15-13(17)9-3-1-6-12(7-9)16(18)19/h1-8H,(H,15,17)

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Potential Energy
Epot(MMFF94)=74.5552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.13 g/mol  logS: -5.23549  SlogP: 3.6096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178673  Sterimol/B1: 2.49139  Sterimol/B2: 2.79479  Sterimol/B3: 2.99378
  Sterimol/B4: 6.91391  Sterimol/L: 15.2827 
 
 Surface and Volume Properties
  Accessible surface: 486.853  Positive charged surface: 172.838  Negative charged surface: 314.015  Volume: 243.125
  Hydrophobic surface: 369.197  Hydrophilic surface: 117.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.