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KEYORGANICS-ZINC01396514

 MMsINC code: MMs02103426
Type: Neutral
Formula: C20H18N4O
SMILES:   Oc1n(nc(C)c1-c1n(nc(c1)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H18N4O/c1-14-13-18(23(21-14)16-9-5-3-6-10-16)19-15(2)22-24(20(19)25)17-11-7-4-8-12-17/h3-13,25H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -4.66397  SlogP: 4.04744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152301  Sterimol/B1: 3.18666  Sterimol/B2: 4.26593  Sterimol/B3: 5.1616
  Sterimol/B4: 7.70821  Sterimol/L: 15.6881 
 
 Surface and Volume Properties
  Accessible surface: 585.285  Positive charged surface: 325.172  Negative charged surface: 260.114  Volume: 325.25
  Hydrophobic surface: 545.995  Hydrophilic surface: 39.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.