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PUBCHEM-ZINC00113096

 MMsINC code: MMs02633330
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1ccccc1\C=N\NC(=O)c1n2C=C(C=Cc2nc1C)C
InChI:   InChI=1/C18H18N4O2/c1-12-8-9-16-20-13(2)17(22(16)11-12)18(23)21-19-10-14-6-4-5-7-15(14)24-3/h4-11H,1-3H3,(H,21,23)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -3.30263  SlogP: 2.85162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112087  Sterimol/B1: 1.969  Sterimol/B2: 4.21574  Sterimol/B3: 5.00658
  Sterimol/B4: 9.1866  Sterimol/L: 16.7072 
 
 Surface and Volume Properties
  Accessible surface: 604.016  Positive charged surface: 390.538  Negative charged surface: 213.478  Volume: 313.25
  Hydrophobic surface: 521.209  Hydrophilic surface: 82.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.