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VITASM-ZINC04681234

 MMsINC code: MMs03956313
Type: Neutral
Formula: C15H14N4O3
SMILES:   Oc1ccccc1\C=N/NC(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C15H14N4O3/c20-13-7-3-1-5-11(13)9-16-18-15(22)19-17-10-12-6-2-4-8-14(12)21/h1-10,20-21H,(H2,18,19,22)/b16-9-,17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.302 g/mol  logS: -2.89471  SlogP: 1.765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268854  Sterimol/B1: 2.67723  Sterimol/B2: 3.47149  Sterimol/B3: 3.68692
  Sterimol/B4: 6.51128  Sterimol/L: 16.05 
 
 Surface and Volume Properties
  Accessible surface: 522.146  Positive charged surface: 316.402  Negative charged surface: 205.744  Volume: 272
  Hydrophobic surface: 339.036  Hydrophilic surface: 183.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.