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CHEMBRIDGE-ZINC04856599

 MMsINC code: MMs00803742
Type: Neutral
Formula: C15H14BrN3O2
SMILES:   Brc1ccccc1C(=O)NCCNC(=O)c1cccnc1
InChI:   InChI=1/C15H14BrN3O2/c16-13-6-2-1-5-12(13)15(21)19-9-8-18-14(20)11-4-3-7-17-10-11/h1-7,10H,8-9H2,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.2 g/mol  logS: -3.30373  SlogP: 2.0039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00403931  Sterimol/B1: 2.37205  Sterimol/B2: 2.3782  Sterimol/B3: 2.5536
  Sterimol/B4: 6.78884  Sterimol/L: 18.6143 
 
 Surface and Volume Properties
  Accessible surface: 556.049  Positive charged surface: 312.395  Negative charged surface: 243.654  Volume: 290.5
  Hydrophobic surface: 469.726  Hydrophilic surface: 86.323
 
 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.