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NCID-ZINC04825059

 MMsINC code: MMs02410475
Type: Neutral
Formula: C14H14ClN3O
SMILES:   Clc1cc(N(C)C)ccc1\C=N/N=C/c1occc1
InChI:   InChI=1/C14H14ClN3O/c1-18(2)12-6-5-11(14(15)8-12)9-16-17-10-13-4-3-7-19-13/h3-10H,1-2H3/b16-9-,17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.739 g/mol  logS: -3.90617  SlogP: 3.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185285  Sterimol/B1: 2.26691  Sterimol/B2: 2.55804  Sterimol/B3: 3.13144
  Sterimol/B4: 8.38223  Sterimol/L: 14.3419 
 
 Surface and Volume Properties
  Accessible surface: 512.503  Positive charged surface: 322.325  Negative charged surface: 190.178  Volume: 260.5
  Hydrophobic surface: 449.41  Hydrophilic surface: 63.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.