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NCID-ZINC01746400

 MMsINC code: MMs02360832
Type: Neutral
Formula: C14H16BrN3O2
SMILES:   BrC=1C(=O)NC(=O)NC=1NCCCCc1ccccc1
InChI:   InChI=1/C14H16BrN3O2/c15-11-12(17-14(20)18-13(11)19)16-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H3,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=7.70806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.205 g/mol  logS: -4.24019  SlogP: 2.11117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471387  Sterimol/B1: 3.61711  Sterimol/B2: 3.61942  Sterimol/B3: 3.7626
  Sterimol/B4: 5.98049  Sterimol/L: 17.3731 
 
 Surface and Volume Properties
  Accessible surface: 550.102  Positive charged surface: 294.126  Negative charged surface: 255.976  Volume: 279.75
  Hydrophobic surface: 389.851  Hydrophilic surface: 160.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.