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NCID-ZINC01660301

 MMsINC code: MMs02297736
Type: Neutral
Formula: C14H11N3O
SMILES:   O=C1NN=C(c2[nH]c-3c(c12)Cc1c-3cccc1)C
InChI:   InChI=1/C14H11N3O/c1-7-12-11(14(18)17-16-7)10-6-8-4-2-3-5-9(8)13(10)15-12/h2-5,15H,6H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.262 g/mol  logS: -3.34756  SlogP: 2.05327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110473  Sterimol/B1: 2.13202  Sterimol/B2: 2.38058  Sterimol/B3: 2.51205
  Sterimol/B4: 6.96472  Sterimol/L: 13.3816 
 
 Surface and Volume Properties
  Accessible surface: 440.575  Positive charged surface: 254.58  Negative charged surface: 185.995  Volume: 222
  Hydrophobic surface: 299.85  Hydrophilic surface: 140.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.