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KEYORGANICS-ZINC03052950

 MMsINC code: MMs02111901
Type: Tautomer
Formula: C14H13ClN2O3
SMILES:   Clc1ccc(-n2nc(C)c(C(=O)CC(=O)C)c2O)cc1
InChI:   InChI=1/C14H13ClN2O3/c1-8(18)7-12(19)13-9(2)16-17(14(13)20)11-5-3-10(15)4-6-11/h3-6,20H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.722 g/mol  logS: -3.06132  SlogP: 2.70152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0317477  Sterimol/B1: 2.24586  Sterimol/B2: 2.53214  Sterimol/B3: 2.98987
  Sterimol/B4: 7.82243  Sterimol/L: 15.8986 
 
 Surface and Volume Properties
  Accessible surface: 511.932  Positive charged surface: 257.635  Negative charged surface: 254.298  Volume: 260
  Hydrophobic surface: 415.116  Hydrophilic surface: 96.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02111900
KEYORGANICS-ZINC03052950