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KEYORGANICS-ZINC04105463

 MMsINC code: MMs02123263
Type: Neutral
Formula: C16H17BrN4O
SMILES:   Brc1ccccc1NC(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C16H17BrN4O/c17-13-5-1-2-6-14(13)19-16(22)21-11-9-20(10-12-21)15-7-3-4-8-18-15/h1-8H,9-12H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.243 g/mol  logS: -3.3363  SlogP: 3.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517123  Sterimol/B1: 3.12942  Sterimol/B2: 3.1511  Sterimol/B3: 4.16755
  Sterimol/B4: 6.284  Sterimol/L: 17.442 
 
 Surface and Volume Properties
  Accessible surface: 555.202  Positive charged surface: 337.154  Negative charged surface: 218.048  Volume: 303.875
  Hydrophobic surface: 507.074  Hydrophilic surface: 48.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.