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IBS-ZINC00140118

 MMsINC code: MMs01730742
Type: Neutral
Formula: C14H16BrN3
SMILES:   Brc1cc2c(ncnc2NC2CCCCC2)cc1
InChI:   InChI=1/C14H16BrN3/c15-10-6-7-13-12(8-10)14(17-9-16-13)18-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=31.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.207 g/mol  logS: -4.80367  SlogP: 4.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649874  Sterimol/B1: 3.12146  Sterimol/B2: 3.44036  Sterimol/B3: 4.93618
  Sterimol/B4: 5.81243  Sterimol/L: 14.3009 
 
 Surface and Volume Properties
  Accessible surface: 493.943  Positive charged surface: 297.32  Negative charged surface: 191.087  Volume: 260.5
  Hydrophobic surface: 422.828  Hydrophilic surface: 71.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.