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CHEMDIV-ZINC00187595

 MMsINC code: MMs00836906
Type: Neutral
Formula: C18H16N4O
SMILES:   O(C)c1ccc(cc1)C=1Nc2n(ncn2)C(C=1)c1ccccc1
InChI:   InChI=1/C18H16N4O/c1-23-15-9-7-13(8-10-15)16-11-17(14-5-3-2-4-6-14)22-18(21-16)19-12-20-22/h2-12,17H,1H3,(H,19,20,21)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -4.58198  SlogP: 3.4382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906725  Sterimol/B1: 3.52616  Sterimol/B2: 3.5292  Sterimol/B3: 4.52047
  Sterimol/B4: 7.00876  Sterimol/L: 15.16 
 
 Surface and Volume Properties
  Accessible surface: 550.791  Positive charged surface: 353.085  Negative charged surface: 197.706  Volume: 295.25
  Hydrophobic surface: 435.189  Hydrophilic surface: 115.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.