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PUBCHEM-ZINC04772432

 MMsINC code: MMs03168797
Type: Neutral
Formula: C14H17ClN4O6
SMILES:   Clc1cc(nc2n(cnc12)C1OC(CO)C(O)C1O)NC(OCC)=O
InChI:   InChI=1/C14H17ClN4O6/c1-2-24-14(23)18-8-3-6(15)9-12(17-8)19(5-16-9)13-11(22)10(21)7(4-20)25-13/h3,5,7,10-11,13,20-22H,2,4H2,1H3,(H,17,18,23)/t7-,10+,11+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=92.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.765 g/mol  logS: -2.89377  SlogP: 0.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448922  Sterimol/B1: 2.54614  Sterimol/B2: 2.92834  Sterimol/B3: 3.76664
  Sterimol/B4: 9.76934  Sterimol/L: 16.527 
 
 Surface and Volume Properties
  Accessible surface: 593.276  Positive charged surface: 397.002  Negative charged surface: 196.274  Volume: 303.875
  Hydrophobic surface: 334.593  Hydrophilic surface: 258.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03168798
PUBCHEM-ZINC04772432