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IBS-ZINC00500278

 MMsINC code: MMs01740856
Type: Neutral
Formula: C10H9Br2NO2
SMILES:   BrC1(Br)C(C1C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H9Br2NO2/c1-6-9(10(6,11)12)7-2-4-8(5-3-7)13(14)15/h2-6,9H,1H3/t6-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=71.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.995 g/mol  logS: -4.8801  SlogP: 4.2341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124748  Sterimol/B1: 2.20519  Sterimol/B2: 2.9382  Sterimol/B3: 4.45562
  Sterimol/B4: 5.66911  Sterimol/L: 12.6002 
 
 Surface and Volume Properties
  Accessible surface: 423.714  Positive charged surface: 135.401  Negative charged surface: 288.313  Volume: 223.5
  Hydrophobic surface: 341.025  Hydrophilic surface: 82.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.