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PUBCHEM-ZINC06621904

 MMsINC code: MMs03825511
Type: Neutral
Formula: C18H20N4O
SMILES:   Oc1nc(nc(c1)C)N\N=C\1/CCCC/C/1=C/c1ccccc1
InChI:   InChI=1/C18H20N4O/c1-13-11-17(23)20-18(19-13)22-21-16-10-6-5-9-15(16)12-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H2,19,20,22,23)/b15-12-,21-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -4.21809  SlogP: 3.91612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753975  Sterimol/B1: 2.17797  Sterimol/B2: 3.22133  Sterimol/B3: 4.00195
  Sterimol/B4: 8.14192  Sterimol/L: 14.4441 
 
 Surface and Volume Properties
  Accessible surface: 526.592  Positive charged surface: 363.316  Negative charged surface: 163.276  Volume: 302.25
  Hydrophobic surface: 449.866  Hydrophilic surface: 76.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.