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IBS-ZINC00532086

 MMsINC code: MMs01748125
Type: Neutral
Formula: C13H14N4O2
SMILES:   Oc1ccccc1\C=N\NC(=O)Cn1nccc1C
InChI:   InChI=1/C13H14N4O2/c1-10-6-7-15-17(10)9-13(19)16-14-8-11-4-2-3-5-12(11)18/h2-8,18H,9H2,1H3,(H,16,19)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.281 g/mol  logS: -1.84608  SlogP: 1.31382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592605  Sterimol/B1: 2.03066  Sterimol/B2: 3.36572  Sterimol/B3: 4.52644
  Sterimol/B4: 5.56101  Sterimol/L: 15.8247 
 
 Surface and Volume Properties
  Accessible surface: 505.542  Positive charged surface: 334.307  Negative charged surface: 171.235  Volume: 245
  Hydrophobic surface: 379.553  Hydrophilic surface: 125.989
 
 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.