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NCID-ZINC05081326

 MMsINC code: MMs02437643
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6027 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: 0.0644727  Sterimol/B1: 3.15948  Sterimol/B2: 4.04392  Sterimol/B3: 4.71323
  Sterimol/B4: 6.01377  Sterimol/L: 15.6968 
 
 Surface and Volume Properties
  Accessible surface: 537.239  Positive charged surface: 322.966  Negative charged surface: 214.273  Volume: 279
  Hydrophobic surface: 305.565  Hydrophilic surface: 231.674
 
 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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MMs02437642
NCID-ZINC05081326