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KEYORGANICS-ZINC01389430

 MMsINC code: MMs02098576
Type: Neutral
Formula: C16H14ClN3O
SMILES:   Clc1ccc(cc1)-c1cn2c(N=C(C=C2C)C)c1C(=O)N
InChI:   InChI=1/C16H14ClN3O/c1-9-7-10(2)20-8-13(11-3-5-12(17)6-4-11)14(15(18)21)16(20)19-9/h3-8H,1-2H3,(H2,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.761 g/mol  logS: -4.63673  SlogP: 3.8742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062736  Sterimol/B1: 3.17928  Sterimol/B2: 3.30251  Sterimol/B3: 3.72974
  Sterimol/B4: 6.38233  Sterimol/L: 16.0225 
 
 Surface and Volume Properties
  Accessible surface: 531.433  Positive charged surface: 266.355  Negative charged surface: 265.077  Volume: 276.625
  Hydrophobic surface: 410.386  Hydrophilic surface: 121.047
 
 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.