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CHEMDIV-ZINC05139702

MMsINC code: MMs00991398

Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccc(cc1)C(=O)CN1C=Nc2n(ncc2C1=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C21H17ClN4O2/c1-13-3-8-17(9-14(13)2)26-20-18(10-24-26)21(28)25(12-23-20)11-19(27)15-4-6-16(22)7-5-15/h3-10,12H,11H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -6.22829  SlogP: 4.14104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526316  Sterimol/B1: 2.17285  Sterimol/B2: 3.18866  Sterimol/B3: 4.25122
  Sterimol/B4: 7.45763  Sterimol/L: 20.9691 
 
 Surface and Volume Properties
  Accessible surface: 655.556  Positive charged surface: 336.76  Negative charged surface: 318.797  Volume: 357.625
  Hydrophobic surface: 549.73  Hydrophilic surface: 105.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.