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ENAMINE-ZINC06657421

 MMsINC code: MMs01694588
Type: Neutral
Formula: C16H13ClN6O3
SMILES:   Clc1cc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)c(cc1)C#N
InChI:   InChI=1/C16H13ClN6O3/c1-21-14-13(15(25)22(2)16(21)26)23(8-19-14)7-12(24)20-11-5-10(17)4-3-9(11)6-18/h3-5,8H,7H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.772 g/mol  logS: -3.76998  SlogP: 1.95508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137717  Sterimol/B1: 3.60338  Sterimol/B2: 4.45368  Sterimol/B3: 5.49376
  Sterimol/B4: 6.30266  Sterimol/L: 15.3663 
 
 Surface and Volume Properties
  Accessible surface: 594.873  Positive charged surface: 362.706  Negative charged surface: 232.167  Volume: 316.375
  Hydrophobic surface: 408.436  Hydrophilic surface: 186.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.