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KEYORGANICS-ZINC01395178

 MMsINC code: MMs02102583
Type: Neutral
Formula: C7H4BrN3O2
SMILES:   Brc1cc([N+](=O)[O-])cc2c1[nH]nc2
InChI:   InChI=1/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4-3-9-10-7(4)6/h1-3H,(H,9,10)

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Potential Energy
Epot(MMFF94)=42.4795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.032 g/mol  logS: -3.54822  SlogP: 2.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.25518e-07  Sterimol/B1: 2.1651  Sterimol/B2: 2.1669  Sterimol/B3: 3.0517
  Sterimol/B4: 6.64846  Sterimol/L: 10.549 
 
 Surface and Volume Properties
  Accessible surface: 356.025  Positive charged surface: 120.375  Negative charged surface: 229.265  Volume: 163.25
  Hydrophobic surface: 219.222  Hydrophilic surface: 136.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.