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PUBCHEM-ZINC00512987

 MMsINC code: MMs02696695
Type: Neutral
Formula: C14H12BrN3
SMILES:   Brc1ccccc1Nc1nc2c(n1C)cccc2
InChI:   InChI=1/C14H12BrN3/c1-18-13-9-5-4-8-12(13)17-14(18)16-11-7-3-2-6-10(11)15/h2-9H,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.175 g/mol  logS: -5.01104  SlogP: 4.4386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00850769  Sterimol/B1: 2.21868  Sterimol/B2: 2.53687  Sterimol/B3: 2.79363
  Sterimol/B4: 7.24989  Sterimol/L: 14.1491 
 
 Surface and Volume Properties
  Accessible surface: 476.591  Positive charged surface: 246.096  Negative charged surface: 230.495  Volume: 252
  Hydrophobic surface: 451.58  Hydrophilic surface: 25.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.