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PUBCHEM-ZINC05857097

 MMsINC code: MMs03420290
Type: Neutral
Formula: C10H12ClN5O3
SMILES:   Clc1nc(nc2n(cnc12)COCCOC(=O)C)N
InChI:   InChI=1/C10H12ClN5O3/c1-6(17)19-3-2-18-5-16-4-13-7-8(11)14-10(12)15-9(7)16/h4H,2-3,5H2,1H3,(H2,12,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.691 g/mol  logS: -2.99779  SlogP: 0.8655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041971  Sterimol/B1: 2.47656  Sterimol/B2: 4.10102  Sterimol/B3: 4.17638
  Sterimol/B4: 5.42476  Sterimol/L: 15.9826 
 
 Surface and Volume Properties
  Accessible surface: 522.687  Positive charged surface: 342.579  Negative charged surface: 180.107  Volume: 241
  Hydrophobic surface: 327.611  Hydrophilic surface: 195.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.