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KEYORGANICS-ZINC04025198

 MMsINC code: MMs02117363
Type: Neutral
Formula: C19H21ClN6O
SMILES:   Clc1nc(nc(N2CCC(CC2)c2[nH]nc(c2)-c2ccc(OC)cc2)c1)N
InChI:   InChI=1/C19H21ClN6O/c1-27-14-4-2-12(3-5-14)15-10-16(25-24-15)13-6-8-26(9-7-13)18-11-17(20)22-19(21)23-18/h2-5,10-11,13H,6-9H2,1H3,(H,24,25)(H2,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.871 g/mol  logS: -5.18541  SlogP: 3.4949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482359  Sterimol/B1: 2.25392  Sterimol/B2: 3.63209  Sterimol/B3: 5.18763
  Sterimol/B4: 5.5643  Sterimol/L: 21.0744 
 
 Surface and Volume Properties
  Accessible surface: 660.338  Positive charged surface: 431.478  Negative charged surface: 228.861  Volume: 353.625
  Hydrophobic surface: 468.75  Hydrophilic surface: 191.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.