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IBS-ZINC02352223

 MMsINC code: MMs01840716
Type: Neutral
Formula: C13H13FN4O
SMILES:   Fc1cc2c3ncnc(NCCCO)c3[nH]c2cc1
InChI:   InChI=1/C13H13FN4O/c14-8-2-3-10-9(6-8)11-12(18-10)13(17-7-16-11)15-4-1-5-19/h2-3,6-7,18-19H,1,4-5H2,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.272 g/mol  logS: -2.79505  SlogP: 2.0445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00975174  Sterimol/B1: 2.37421  Sterimol/B2: 2.37656  Sterimol/B3: 2.91044
  Sterimol/B4: 6.94465  Sterimol/L: 16.7391 
 
 Surface and Volume Properties
  Accessible surface: 486.348  Positive charged surface: 324.357  Negative charged surface: 156.18  Volume: 234.625
  Hydrophobic surface: 328.869  Hydrophilic surface: 157.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.