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ENAMINE-ZINC03101604

 MMsINC code: MMs01290314
Type: Neutral
Formula: C18H15N3O2
SMILES:   Oc1c2c(ccc1C(NNC(=O)c1ncccc1)=C)cccc2
InChI:   InChI=1/C18H15N3O2/c1-12(20-21-18(23)16-8-4-5-11-19-16)14-10-9-13-6-2-3-7-15(13)17(14)22/h2-11,20,22H,1H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -3.96869  SlogP: 2.8457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0325  Sterimol/B1: 2.25495  Sterimol/B2: 2.42186  Sterimol/B3: 3.84856
  Sterimol/B4: 6.30385  Sterimol/L: 18.521 
 
 Surface and Volume Properties
  Accessible surface: 560.952  Positive charged surface: 320.805  Negative charged surface: 230.523  Volume: 292.875
  Hydrophobic surface: 418.278  Hydrophilic surface: 142.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.