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CHEMSTAR-ZINC00259996

MMsINC code: MMs01074196

Type: Neutral
Formula: C19H16N4O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/NC(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H16N4O2/c24-17(10-9-12-11-20-15-7-3-1-5-13(12)15)22-23-18-14-6-2-4-8-16(14)21-19(18)25/h1-8,11,20H,9-10H2,(H,22,24)(H,21,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.42117  SlogP: 2.57307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627642  Sterimol/B1: 2.42764  Sterimol/B2: 3.3698  Sterimol/B3: 5.6095
  Sterimol/B4: 6.28949  Sterimol/L: 17.0344 
 
 Surface and Volume Properties
  Accessible surface: 596.112  Positive charged surface: 332.13  Negative charged surface: 259.449  Volume: 310
  Hydrophobic surface: 398.839  Hydrophilic surface: 197.273
 
 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.