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CHEMDIV-ZINC02974672

MMsINC code: MMs00900216

Type: Neutral
Formula: C21H19ClN4
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3NC(C)C)-c2ccccc2)cc1
InChI:   InChI=1/C21H19ClN4/c1-14(2)25-20-19-18(15-6-4-3-5-7-15)12-26(21(19)24-13-23-20)17-10-8-16(22)9-11-17/h3-14H,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.6116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.864 g/mol  logS: -7.45538  SlogP: 5.5612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709327  Sterimol/B1: 2.24746  Sterimol/B2: 3.17352  Sterimol/B3: 4.43874
  Sterimol/B4: 8.52701  Sterimol/L: 17.1123 
 
 Surface and Volume Properties
  Accessible surface: 615.041  Positive charged surface: 345.5  Negative charged surface: 264.701  Volume: 350.75
  Hydrophobic surface: 515.632  Hydrophilic surface: 99.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.