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PUBCHEM-ZINC00278040

 MMsINC code: MMs02649323
Type: Neutral
Formula: C18H16N4O
SMILES:   Oc1ccc(cc1C=1Nc2n(ncn2)C(C=1)c1ccccc1)C
InChI:   InChI=1/C18H16N4O/c1-12-7-8-17(23)14(9-12)15-10-16(13-5-3-2-4-6-13)22-18(21-15)19-11-20-22/h2-11,16,23H,1H3,(H,19,20,21)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -4.64357  SlogP: 3.44362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101473  Sterimol/B1: 2.35412  Sterimol/B2: 3.54649  Sterimol/B3: 4.0672
  Sterimol/B4: 8.45514  Sterimol/L: 13.544 
 
 Surface and Volume Properties
  Accessible surface: 543.888  Positive charged surface: 340.329  Negative charged surface: 203.559  Volume: 294.125
  Hydrophobic surface: 396.866  Hydrophilic surface: 147.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.