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PUBCHEM-ZINC03734156

 MMsINC code: MMs03062791
Type: Neutral
Formula: C15H18BrN3
SMILES:   Brc1ccc(-n2nc(c3CCNc23)CCCC)cc1
InChI:   InChI=1/C15H18BrN3/c1-2-3-4-14-13-9-10-17-15(13)19(18-14)12-7-5-11(16)6-8-12/h5-8,17H,2-4,9-10H2,1H3

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Potential Energy
Epot(MMFF94)=132.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.234 g/mol  logS: -4.46637  SlogP: 3.94534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782834  Sterimol/B1: 2.32682  Sterimol/B2: 3.07156  Sterimol/B3: 4.30049
  Sterimol/B4: 7.28431  Sterimol/L: 16.7979 
 
 Surface and Volume Properties
  Accessible surface: 549.031  Positive charged surface: 331.82  Negative charged surface: 217.211  Volume: 282.25
  Hydrophobic surface: 480.547  Hydrophilic surface: 68.484
 
 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.