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CHEMBRIDGE-ZINC04855857

 MMsINC code: MMs00803502
Type: Neutral
Formula: C14H14BrN3O3
SMILES:   Brc1oc(cc1)C(=O)NCCCNC(=O)c1cccnc1
InChI:   InChI=1/C14H14BrN3O3/c15-12-5-4-11(21-12)14(20)18-8-2-7-17-13(19)10-3-1-6-16-9-10/h1,3-6,9H,2,7-8H2,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=33.3597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.188 g/mol  logS: -3.56833  SlogP: 1.987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00584703  Sterimol/B1: 2.37496  Sterimol/B2: 2.37615  Sterimol/B3: 4.06449
  Sterimol/B4: 5.53813  Sterimol/L: 19.2712 
 
 Surface and Volume Properties
  Accessible surface: 583.081  Positive charged surface: 327.657  Negative charged surface: 255.424  Volume: 288.125
  Hydrophobic surface: 465.205  Hydrophilic surface: 117.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.