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NCID-ZINC05663925

 MMsINC code: MMs02484744
Type: Neutral
Formula: C10H14ClN3O4
SMILES:   ClC1C(O)C(OC1N1C=C(C)C(=NC1=O)N)CO
InChI:   InChI=1/C10H14ClN3O4/c1-4-2-14(10(17)13-8(4)12)9-6(11)7(16)5(3-15)18-9/h2,5-7,9,15-16H,3H2,1H3,(H2,12,13,17)/t5-,6-,7+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.692 g/mol  logS: -1.05718  SlogP: -0.2116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927675  Sterimol/B1: 2.73198  Sterimol/B2: 3.12664  Sterimol/B3: 3.64157
  Sterimol/B4: 6.81777  Sterimol/L: 11.8702 
 
 Surface and Volume Properties
  Accessible surface: 442.725  Positive charged surface: 278.047  Negative charged surface: 164.678  Volume: 225.5
  Hydrophobic surface: 179.026  Hydrophilic surface: 263.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.