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CHEMDIV-ZINC04741354

 MMsINC code: MMs00946437
Type: Neutral
Formula: C17H14N4O
SMILES:   Oc1n(nc(c1)Cc1[nH]c2c(n1)cccc2)-c1ccccc1
InChI:   InChI=1/C17H14N4O/c22-17-11-12(20-21(17)13-6-2-1-3-7-13)10-16-18-14-8-4-5-9-15(14)19-16/h1-9,11,22H,10H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.326 g/mol  logS: -3.69547  SlogP: 3.04497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136505  Sterimol/B1: 2.28388  Sterimol/B2: 3.47282  Sterimol/B3: 4.52036
  Sterimol/B4: 7.48388  Sterimol/L: 14.6928 
 
 Surface and Volume Properties
  Accessible surface: 547.823  Positive charged surface: 304.872  Negative charged surface: 242.951  Volume: 278.25
  Hydrophobic surface: 447.777  Hydrophilic surface: 100.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.