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IFLAB-ZINC05258461

 MMsINC code: MMs02087541
Type: Neutral
Formula: C14H18BrN3O3
SMILES:   Brc1ccccc1NC(=O)CC(N1CCNCC1)C(O)=O
InChI:   InChI=1/C14H18BrN3O3/c15-10-3-1-2-4-11(10)17-13(19)9-12(14(20)21)18-7-5-16-6-8-18/h1-4,12,16H,5-9H2,(H,17,19)(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=109.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.22 g/mol  logS: -2.36879  SlogP: 1.1361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934349  Sterimol/B1: 2.60238  Sterimol/B2: 3.1675  Sterimol/B3: 4.54273
  Sterimol/B4: 7.14833  Sterimol/L: 13.6207 
 
 Surface and Volume Properties
  Accessible surface: 533.523  Positive charged surface: 327.741  Negative charged surface: 205.782  Volume: 288.25
  Hydrophobic surface: 402.699  Hydrophilic surface: 130.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.