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ASINEX-ZINC04910124

 MMsINC code: MMs00403351
Type: Neutral
Formula: C17H16N4O2
SMILES:   o1cccc1-c1n[nH]c2c1C(N(CCC)C2=O)c1cccnc1
InChI:   InChI=1/C17H16N4O2/c1-2-8-21-16(11-5-3-7-18-10-11)13-14(12-6-4-9-23-12)19-20-15(13)17(21)22/h3-7,9-10,16H,2,8H2,1H3,(H,19,20)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.13775  SlogP: 3.1154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179403  Sterimol/B1: 2.99546  Sterimol/B2: 5.46662  Sterimol/B3: 5.50086
  Sterimol/B4: 5.67532  Sterimol/L: 14.7465 
 
 Surface and Volume Properties
  Accessible surface: 534.439  Positive charged surface: 337.186  Negative charged surface: 197.253  Volume: 293.75
  Hydrophobic surface: 383.92  Hydrophilic surface: 150.519
 
 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.