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NCID-ZINC04876849

 MMsINC code: MMs02411079
Type: Neutral
Formula: C14H13N3O2
SMILES:   O=C1NC(=NC(C)=C1\C=C/C(=O)c1ccccc1)N
InChI:   InChI=1/C14H13N3O2/c1-9-11(13(19)17-14(15)16-9)7-8-12(18)10-5-3-2-4-6-10/h2-8H,1H3,(H3,15,16,17,19)/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -3.53463  SlogP: 1.144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0901365  Sterimol/B1: 2.23997  Sterimol/B2: 2.47886  Sterimol/B3: 5.29673
  Sterimol/B4: 6.35998  Sterimol/L: 14.1084 
 
 Surface and Volume Properties
  Accessible surface: 475.163  Positive charged surface: 287.407  Negative charged surface: 187.755  Volume: 239.875
  Hydrophobic surface: 314.308  Hydrophilic surface: 160.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.