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NCID-ZINC01665494

 MMsINC code: MMs02301647
Type: Neutral
Formula: C11H14N4O2
SMILES:   O1CCCCC1n1c2ncnc(OC)c2nc1
InChI:   InChI=1/C11H14N4O2/c1-16-11-9-10(12-6-13-11)15(7-14-9)8-4-2-3-5-17-8/h6-8H,2-5H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -2.50511  SlogP: 1.6295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554131  Sterimol/B1: 2.98143  Sterimol/B2: 3.52594  Sterimol/B3: 3.70633
  Sterimol/B4: 4.80347  Sterimol/L: 14.7883 
 
 Surface and Volume Properties
  Accessible surface: 443.801  Positive charged surface: 377.39  Negative charged surface: 66.4108  Volume: 218
  Hydrophobic surface: 343.508  Hydrophilic surface: 100.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.