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IFLAB-ZINC05258474

 MMsINC code: MMs02087555
Type: Neutral
Formula: C14H20BrN3O3
SMILES:   Brc1ccccc1NC(=O)CC(NCCCNC)C(O)=O
InChI:   InChI=1/C14H20BrN3O3/c1-16-7-4-8-17-12(14(20)21)9-13(19)18-11-6-3-2-5-10(11)15/h2-3,5-6,12,16-17H,4,7-9H2,1H3,(H,18,19)(H,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.236 g/mol  logS: -2.29077  SlogP: 1.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666798  Sterimol/B1: 2.6063  Sterimol/B2: 3.4943  Sterimol/B3: 4.50903
  Sterimol/B4: 9.35091  Sterimol/L: 15.7081 
 
 Surface and Volume Properties
  Accessible surface: 593.895  Positive charged surface: 380.474  Negative charged surface: 213.421  Volume: 302.5
  Hydrophobic surface: 447.713  Hydrophilic surface: 146.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02087556
IFLAB-ZINC05258474