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LOPAC-ZINC03873804

 MMsINC code: MMs02126002
Type: Neutral
Formula: C18H22N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCc3ccc(N)cc3)c2nc1
InChI:   InChI=1/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14+,15+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.412 g/mol  logS: -2.58851  SlogP: -0.22993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352262  Sterimol/B1: 2.40312  Sterimol/B2: 3.71052  Sterimol/B3: 4.7675
  Sterimol/B4: 5.83374  Sterimol/L: 20.3789 
 
 Surface and Volume Properties
  Accessible surface: 652.836  Positive charged surface: 481.332  Negative charged surface: 171.504  Volume: 348.25
  Hydrophobic surface: 342.948  Hydrophilic surface: 309.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02126003
LOPAC-ZINC03873804