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NCID-ZINC05081331

 MMsINC code: MMs02437648
Type: Ionized
Formula: C13H15ClN5O4-
SMILES:   Clc1nc(nc2n(cnc12)C1OC2C(OC(OC2)(C)C)C1[O-])N
InChI:   InChI=1/C13H15ClN5O4/c1-13(2)21-3-5-8(23-13)7(20)11(22-5)19-4-16-6-9(14)17-12(15)18-10(6)19/h4-5,7-8,11H,3H2,1-2H3,(H2,15,17,18)/q-1/t5-,7-,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.747 g/mol  logS: -3.91981  SlogP: 1.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628862  Sterimol/B1: 2.9473  Sterimol/B2: 3.95198  Sterimol/B3: 4.20246
  Sterimol/B4: 6.0043  Sterimol/L: 16.0036 
 
 Surface and Volume Properties
  Accessible surface: 539.794  Positive charged surface: 331.773  Negative charged surface: 208.022  Volume: 279.75
  Hydrophobic surface: 315.778  Hydrophilic surface: 224.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 1  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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MMs02437647
NCID-ZINC05081331