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CHEMBRIDGE-ZINC04810192

 MMsINC code: MMs00788765
Type: Neutral
Formula: C10H9BrN2
SMILES:   Brc1ccc(cc1)Cn1ccnc1
InChI:   InChI=1/C10H9BrN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.1 g/mol  logS: -2.7414  SlogP: 2.9603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149682  Sterimol/B1: 2.5377  Sterimol/B2: 3.30428  Sterimol/B3: 3.76761
  Sterimol/B4: 4.98072  Sterimol/L: 12.4122 
 
 Surface and Volume Properties
  Accessible surface: 397.984  Positive charged surface: 212.571  Negative charged surface: 185.413  Volume: 192.75
  Hydrophobic surface: 352.112  Hydrophilic surface: 45.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00788766
CHEMBRIDGE-ZINC04810192