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CHEMBRIDGE-ZINC00140129

 MMsINC code: MMs00590988
Type: Neutral
Formula: C15H18BrN3
SMILES:   Brc1cc2c(ncnc2NC2CCCCC2C)cc1
InChI:   InChI=1/C15H18BrN3/c1-10-4-2-3-5-13(10)19-15-12-8-11(16)6-7-14(12)17-9-18-15/h6-10,13H,2-5H2,1H3,(H,17,18,19)/t10-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=38.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.234 g/mol  logS: -5.00544  SlogP: 4.3829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193473  Sterimol/B1: 2.15996  Sterimol/B2: 5.43406  Sterimol/B3: 5.86297
  Sterimol/B4: 6.70377  Sterimol/L: 12.7125 
 
 Surface and Volume Properties
  Accessible surface: 505.276  Positive charged surface: 299.049  Negative charged surface: 200.798  Volume: 279
  Hydrophobic surface: 422.776  Hydrophilic surface: 82.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.