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NCID-ZINC02048345

 MMsINC code: MMs02380024
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5465 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: 0.0554441  Sterimol/B1: 2.98022  Sterimol/B2: 3.52598  Sterimol/B3: 3.70618
  Sterimol/B4: 4.80307  Sterimol/L: 14.7882 
 
 Surface and Volume Properties
  Accessible surface: 444.587  Positive charged surface: 378.149  Negative charged surface: 66.4381  Volume: 217.625
  Hydrophobic surface: 344.508  Hydrophilic surface: 100.079
 
 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.