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CHEMBRIDGE-ZINC01205702

 MMsINC code: MMs00687614
Type: Neutral
Formula: C20H19ClN4O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H19ClN4O/c1-13(2)15-5-3-14(4-6-15)12-22-25-20(26)19-11-18(23-24-19)16-7-9-17(21)10-8-16/h3-13H,1-2H3,(H,23,24)(H,25,26)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.852 g/mol  logS: -6.76094  SlogP: 4.6174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110819  Sterimol/B1: 2.37385  Sterimol/B2: 3.29176  Sterimol/B3: 4.87538
  Sterimol/B4: 5.51308  Sterimol/L: 23.0267 
 
 Surface and Volume Properties
  Accessible surface: 668.853  Positive charged surface: 354.298  Negative charged surface: 314.555  Volume: 350.125
  Hydrophobic surface: 485.409  Hydrophilic surface: 183.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.