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PUBCHEM-ZINC06581227

 MMsINC code: MMs03807480
Type: Neutral
Formula: C19H17ClN4O3
SMILES:   ClC1Cc2nc3c(nc2C=C1)n(nc3C1OCC(O)C1O)-c1ccccc1
InChI:   InChI=1/C19H17ClN4O3/c20-10-6-7-12-13(8-10)21-16-15(18-17(26)14(25)9-27-18)23-24(19(16)22-12)11-4-2-1-3-5-11/h1-7,10,14,17-18,25-26H,8-9H2/t10-,14+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=156.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.823 g/mol  logS: -3.8223  SlogP: 2.30067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813826  Sterimol/B1: 2.54194  Sterimol/B2: 3.40453  Sterimol/B3: 4.31283
  Sterimol/B4: 11.0553  Sterimol/L: 15.0958 
 
 Surface and Volume Properties
  Accessible surface: 619.292  Positive charged surface: 379.403  Negative charged surface: 239.889  Volume: 337.625
  Hydrophobic surface: 423.177  Hydrophilic surface: 196.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.