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MAYBRIDGE-ZINC00123796

 MMsINC code: MMs02135774
Type: Neutral
Formula: C13H10ClN3O2
SMILES:   Clc1ccc(N2N=C(c3onc(c3C2=O)C)C)cc1
InChI:   InChI=1/C13H10ClN3O2/c1-7-11-12(19-16-7)8(2)15-17(13(11)18)10-5-3-9(14)4-6-10/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.695 g/mol  logS: -3.76363  SlogP: 3.02082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581911  Sterimol/B1: 1.969  Sterimol/B2: 2.56831  Sterimol/B3: 3.27999
  Sterimol/B4: 8.12574  Sterimol/L: 14.2764 
 
 Surface and Volume Properties
  Accessible surface: 477.356  Positive charged surface: 230.063  Negative charged surface: 247.293  Volume: 238.5
  Hydrophobic surface: 411.196  Hydrophilic surface: 66.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.