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NANOSIN-ZINC02023572

 MMsINC code: MMs02201331
Type: Neutral
Formula: C14H20BrN3O3
SMILES:   Brc1ccc(NC(=O)C(NCCNCC)CC(O)=O)cc1
InChI:   InChI=1/C14H20BrN3O3/c1-2-16-7-8-17-12(9-13(19)20)14(21)18-11-5-3-10(15)4-6-11/h3-6,12,16-17H,2,7-9H2,1H3,(H,18,21)(H,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=59.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.236 g/mol  logS: -2.41621  SlogP: 1.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464241  Sterimol/B1: 3.05354  Sterimol/B2: 3.8718  Sterimol/B3: 3.89934
  Sterimol/B4: 5.95283  Sterimol/L: 19.4729 
 
 Surface and Volume Properties
  Accessible surface: 594.511  Positive charged surface: 354.145  Negative charged surface: 240.367  Volume: 305.75
  Hydrophobic surface: 430.573  Hydrophilic surface: 163.938
 
 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: no related molecules available.