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ASINEX-ZINC00186385

 MMsINC code: MMs00087621
Type: Neutral
Formula: C19H18N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C19H18N4O2/c24-17-10-9-12-5-1-2-6-13(12)15(17)11-20-23-19(25)18-14-7-3-4-8-16(14)21-22-18/h1-2,5-6,9-11,24H,3-4,7-8H2,(H,21,22)(H,23,25)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.73185  SlogP: 2.91114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00778526  Sterimol/B1: 2.90699  Sterimol/B2: 2.98961  Sterimol/B3: 3.3287
  Sterimol/B4: 6.57886  Sterimol/L: 18.8431 
 
 Surface and Volume Properties
  Accessible surface: 590.117  Positive charged surface: 388.507  Negative charged surface: 190.539  Volume: 317.125
  Hydrophobic surface: 422.883  Hydrophilic surface: 167.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.