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ASINEX-ZINC04910134

 MMsINC code: MMs00403355
Type: Neutral
Formula: C17H16N4O2
SMILES:   o1cccc1-c1n[nH]c2c1C(N(CCC)C2=O)c1ncccc1
InChI:   InChI=1/C17H16N4O2/c1-2-9-21-16(11-6-3-4-8-18-11)13-14(12-7-5-10-23-12)19-20-15(13)17(21)22/h3-8,10,16H,2,9H2,1H3,(H,19,20)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.29067  SlogP: 3.1154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183029  Sterimol/B1: 3.00987  Sterimol/B2: 5.36702  Sterimol/B3: 5.66894
  Sterimol/B4: 5.85575  Sterimol/L: 14.7493 
 
 Surface and Volume Properties
  Accessible surface: 537.306  Positive charged surface: 331.068  Negative charged surface: 206.238  Volume: 290.125
  Hydrophobic surface: 395.277  Hydrophilic surface: 142.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.