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PUBCHEM-ZINC03734132

 MMsINC code: MMs03062779
Type: Neutral
Formula: C14H16BrN3
SMILES:   Brc1ccc(-n2nc(c3CCNc23)C(C)C)cc1
InChI:   InChI=1/C14H16BrN3/c1-9(2)13-12-7-8-16-14(12)18(17-13)11-5-3-10(15)4-6-11/h3-6,9,16H,7-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=136.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.207 g/mol  logS: -3.6377  SlogP: 3.72617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103245  Sterimol/B1: 2.3473  Sterimol/B2: 2.44406  Sterimol/B3: 4.89683
  Sterimol/B4: 7.51184  Sterimol/L: 14.3045 
 
 Surface and Volume Properties
  Accessible surface: 513.581  Positive charged surface: 292.535  Negative charged surface: 221.046  Volume: 265.375
  Hydrophobic surface: 431.198  Hydrophilic surface: 82.383
 
 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.