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KEYORGANICS-ZINC01403917

 MMsINC code: MMs02108391
Type: Neutral
Formula: C13H10BrN3
SMILES:   Brc1c2n(nc1C)C(=CC=N2)c1ccccc1
InChI:   InChI=1/C13H10BrN3/c1-9-12(14)13-15-8-7-11(17(13)16-9)10-5-3-2-4-6-10/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.148 g/mol  logS: -4.07492  SlogP: 3.37641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095087  Sterimol/B1: 2.20749  Sterimol/B2: 3.00412  Sterimol/B3: 3.71311
  Sterimol/B4: 7.93161  Sterimol/L: 13.4186 
 
 Surface and Volume Properties
  Accessible surface: 466.639  Positive charged surface: 231.885  Negative charged surface: 234.754  Volume: 236.625
  Hydrophobic surface: 419.968  Hydrophilic surface: 46.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.