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PUBCHEM-ZINC06581225

 MMsINC code: MMs03807478
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-/m1/s1

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Potential Energy
Epot(MMFF94)=156.04 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: 0.0743119  Sterimol/B1: 2.55172  Sterimol/B2: 3.38365  Sterimol/B3: 3.61738
  Sterimol/B4: 11.9128  Sterimol/L: 15.1466 
 
 Surface and Volume Properties
  Accessible surface: 623.099  Positive charged surface: 377.119  Negative charged surface: 245.98  Volume: 338.25
  Hydrophobic surface: 417.57  Hydrophilic surface: 205.529
 
 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.