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CHEMDIV-ZINC06822596

 MMsINC code: MMs01044305
Type: Neutral
Formula: C13H14ClN3O3
SMILES:   Clc1cc(ccc1)-c1oc(nn1)C(=O)NCCCOC
InChI:   InChI=1/C13H14ClN3O3/c1-19-7-3-6-15-11(18)13-17-16-12(20-13)9-4-2-5-10(14)8-9/h2,4-5,8H,3,6-7H2,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.726 g/mol  logS: -4.40856  SlogP: 2.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00699565  Sterimol/B1: 2.37519  Sterimol/B2: 2.37568  Sterimol/B3: 3.56784
  Sterimol/B4: 5.11019  Sterimol/L: 19.6881 
 
 Surface and Volume Properties
  Accessible surface: 549.063  Positive charged surface: 322.9  Negative charged surface: 226.164  Volume: 263.125
  Hydrophobic surface: 419.219  Hydrophilic surface: 129.844
 
 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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Ions/Tautomers related molecules: no related molecules available.