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PUBCHEM-ZINC04772431

 MMsINC code: MMs03168795
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)=80.46 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: 0.0662554  Sterimol/B1: 2.57441  Sterimol/B2: 3.71507  Sterimol/B3: 4.25802
  Sterimol/B4: 10.497  Sterimol/L: 15.9507 
 
 Surface and Volume Properties
  Accessible surface: 595.278  Positive charged surface: 409.069  Negative charged surface: 186.21  Volume: 309
  Hydrophobic surface: 349.01  Hydrophilic surface: 246.268
 
 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


MMs03168796
PUBCHEM-ZINC04772431