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NIH-ZINC04258650

 MMsINC code: MMs02533726
Type: Neutral
Formula: C14H10BrN3
SMILES:   Brc1cc(ccc1)-c1nc([nH]n1)-c1ccccc1
InChI:   InChI=1/C14H10BrN3/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=52.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.159 g/mol  logS: -6.44509  SlogP: 3.9012  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.99389e-07  Sterimol/B1: 2.16185  Sterimol/B2: 2.17015  Sterimol/B3: 4.71929
  Sterimol/B4: 4.84952  Sterimol/L: 15.2127 
 
 Surface and Volume Properties
  Accessible surface: 486.253  Positive charged surface: 216.166  Negative charged surface: 270.086  Volume: 250
  Hydrophobic surface: 426.792  Hydrophilic surface: 59.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.