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IFLAB-ZINC04355207

 MMsINC code: MMs02046170
Type: Neutral
Formula: C22H21ClN6O
SMILES:   Clc1ccc(-n2ncc3c2ncnc3NNC(=O)c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C22H21ClN6O/c1-22(2,3)15-6-4-14(5-7-15)21(30)28-27-19-18-12-26-29(20(18)25-13-24-19)17-10-8-16(23)9-11-17/h4-13H,1-3H3,(H,28,30)(H,24,25,27)

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Potential Energy
Epot(MMFF94)=133.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.904 g/mol  logS: -7.78524  SlogP: 4.5233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014627  Sterimol/B1: 2.40719  Sterimol/B2: 4.40651  Sterimol/B3: 4.45107
  Sterimol/B4: 4.81497  Sterimol/L: 23.0898 
 
 Surface and Volume Properties
  Accessible surface: 700.986  Positive charged surface: 393.181  Negative charged surface: 301.719  Volume: 390.375
  Hydrophobic surface: 519.575  Hydrophilic surface: 181.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.