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KEYORGANICS-ZINC01406421

 MMsINC code: MMs02109461
Type: Neutral
Formula: C12H7Br2NO3
SMILES:   Brc1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1
InChI:   InChI=1/C12H7Br2NO3/c13-8-1-4-10(5-2-8)18-12-6-3-9(15(16)17)7-11(12)14/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373 g/mol  logS: -6.1386  SlogP: 4.9121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838141  Sterimol/B1: 2.32045  Sterimol/B2: 4.0623  Sterimol/B3: 4.45265
  Sterimol/B4: 5.6497  Sterimol/L: 14.9814 
 
 Surface and Volume Properties
  Accessible surface: 488.198  Positive charged surface: 136.063  Negative charged surface: 352.135  Volume: 251.5
  Hydrophobic surface: 407.585  Hydrophilic surface: 80.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.