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ASINEX-ZINC04502208

MMsINC code: MMs00344007

Type: Neutral
Formula: C14H16ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(on1)CCNC(=O)C(C)C
InChI:   InChI=1/C14H16ClN3O2/c1-9(2)14(19)16-8-7-12-17-13(18-20-12)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.754 g/mol  logS: -4.53652  SlogP: 2.70467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434901  Sterimol/B1: 2.44908  Sterimol/B2: 3.24413  Sterimol/B3: 4.50769
  Sterimol/B4: 5.12235  Sterimol/L: 18.8464 
 
 Surface and Volume Properties
  Accessible surface: 549.454  Positive charged surface: 305.096  Negative charged surface: 244.358  Volume: 271
  Hydrophobic surface: 425.645  Hydrophilic surface: 123.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.