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CHEMSTAR-ZINC04471971

 MMsINC code: MMs01111987
Type: Neutral
Formula: C20H15ClN4O
SMILES:   Clc1cc2c3c([nH]c2cc1)/C(=N/N=C\1/c2c(NC/1=O)cccc2)/CCC3
InChI:   InChI=1/C20H15ClN4O/c21-11-8-9-16-14(10-11)12-5-3-7-17(18(12)22-16)24-25-19-13-4-1-2-6-15(13)23-20(19)26/h1-2,4,6,8-10,22H,3,5,7H2,(H,23,25,26)/b24-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.82 g/mol  logS: -5.8861  SlogP: 4.30307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010415  Sterimol/B1: 2.74921  Sterimol/B2: 2.82039  Sterimol/B3: 2.97714
  Sterimol/B4: 8.17912  Sterimol/L: 17.4853 
 
 Surface and Volume Properties
  Accessible surface: 595.395  Positive charged surface: 313.923  Negative charged surface: 275.936  Volume: 326
  Hydrophobic surface: 468.873  Hydrophilic surface: 126.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.