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KEYORGANICS-ZINC04106070

 MMsINC code: MMs02123380
Type: Neutral
Formula: C10H6BrN3O
SMILES:   Brc1ccc(cc1)-c1noc(N)c1C#N
InChI:   InChI=1/C10H6BrN3O/c11-7-3-1-6(2-4-7)9-8(5-12)10(13)15-14-9/h1-4H,13H2

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Potential Energy
Epot(MMFF94)=49.1799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.082 g/mol  logS: -3.89987  SlogP: 2.55798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234582  Sterimol/B1: 2.47225  Sterimol/B2: 2.66463  Sterimol/B3: 2.77098
  Sterimol/B4: 6.02838  Sterimol/L: 13.7615 
 
 Surface and Volume Properties
  Accessible surface: 415.727  Positive charged surface: 169.203  Negative charged surface: 246.524  Volume: 201.125
  Hydrophobic surface: 242.001  Hydrophilic surface: 173.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.