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PUBCHEM-ZINC05828065

 MMsINC code: MMs03403636
Type: Neutral
Formula: C11H12ClN3O4
SMILES:   ClC1=CN(C2OC(C#C)(CO)C(O)C2)C(=O)N=C1N
InChI:   InChI=1/C11H12ClN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.687 g/mol  logS: -2.2262  SlogP: -0.560092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146247  Sterimol/B1: 2.11452  Sterimol/B2: 2.29002  Sterimol/B3: 5.40558
  Sterimol/B4: 5.63716  Sterimol/L: 12.7374 
 
 Surface and Volume Properties
  Accessible surface: 481.209  Positive charged surface: 264.904  Negative charged surface: 216.305  Volume: 237.625
  Hydrophobic surface: 261.854  Hydrophilic surface: 219.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.