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ASINEX-ZINC00178956

 MMsINC code: MMs00085751
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C(N1CCCC1)Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H15N3O/c17-13(16-7-3-4-8-16)9-12-14-10-5-1-2-6-11(10)15-12/h1-2,5-6H,3-4,7-9H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -2.29039  SlogP: 1.72777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385252  Sterimol/B1: 2.75319  Sterimol/B2: 3.35245  Sterimol/B3: 3.63077
  Sterimol/B4: 4.09784  Sterimol/L: 15.0243 
 
 Surface and Volume Properties
  Accessible surface: 468.794  Positive charged surface: 326.897  Negative charged surface: 141.896  Volume: 227.375
  Hydrophobic surface: 394.273  Hydrophilic surface: 74.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.