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ENAMINE-ZINC03197892

 MMsINC code: MMs01303364
Type: Neutral
Formula: C9H10BrN3
SMILES:   Brc1c2n(nc1C)C(=CC(=N2)C)C
InChI:   InChI=1/C9H10BrN3/c1-5-4-6(2)13-9(11-5)8(10)7(3)12-13/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.104 g/mol  logS: -2.62054  SlogP: 2.92082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295946  Sterimol/B1: 2.37637  Sterimol/B2: 2.51213  Sterimol/B3: 3.71729
  Sterimol/B4: 6.2757  Sterimol/L: 11.4738 
 
 Surface and Volume Properties
  Accessible surface: 404.616  Positive charged surface: 200.969  Negative charged surface: 203.647  Volume: 192.5
  Hydrophobic surface: 378.252  Hydrophilic surface: 26.364
 
 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.