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PUBCHEM-ZINC04268300

MMsINC code: MMs03110100

Type: Neutral
Formula: C19H18N4O2
SMILES:   o1cc(cc1)-c1ncnc(NCCc2c3cc(OC)ccc3[nH]c2)c1
InChI:   InChI=1/C19H18N4O2/c1-24-15-2-3-17-16(8-15)13(10-21-17)4-6-20-19-9-18(22-12-23-19)14-5-7-25-11-14/h2-3,5,7-12,21H,4,6H2,1H3,(H,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.55894  SlogP: 3.88107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134312  Sterimol/B1: 2.41613  Sterimol/B2: 2.52327  Sterimol/B3: 6.37108
  Sterimol/B4: 7.71308  Sterimol/L: 15.9367 
 
 Surface and Volume Properties
  Accessible surface: 616.216  Positive charged surface: 385.973  Negative charged surface: 224.684  Volume: 321.75
  Hydrophobic surface: 442.873  Hydrophilic surface: 173.343
 
 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.