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NCID-ZINC04430212

 MMsINC code: MMs02388133
Type: Neutral
Formula: C16H17ClN4O6
SMILES:   Clc1cc2N(C3=NC(=O)NC(=O)C3=Nc2cc1C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C16H17ClN4O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5H2,1H3,(H,20,26,27)/t10-,11-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=96.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.787 g/mol  logS: -3.02951  SlogP: -0.73578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586368  Sterimol/B1: 2.97116  Sterimol/B2: 3.10922  Sterimol/B3: 3.49501
  Sterimol/B4: 10.1724  Sterimol/L: 15.4703 
 
 Surface and Volume Properties
  Accessible surface: 586.649  Positive charged surface: 330.072  Negative charged surface: 256.577  Volume: 323.5
  Hydrophobic surface: 279.993  Hydrophilic surface: 306.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.