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NANOSIN-ZINC04738485

 MMsINC code: MMs02210694
Type: Neutral
Formula: C16H12N6O
SMILES:   Oc1cc(ccc1)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C16H12N6O/c23-11-5-3-4-10(8-11)9-17-21-16-19-15-14(20-22-16)12-6-1-2-7-13(12)18-15/h1-9,23H,(H2,18,19,21,22)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.313 g/mol  logS: -5.01226  SlogP: 2.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000767628  Sterimol/B1: 2.097  Sterimol/B2: 2.2177  Sterimol/B3: 2.8221
  Sterimol/B4: 5.6322  Sterimol/L: 19.3538 
 
 Surface and Volume Properties
  Accessible surface: 559.311  Positive charged surface: 319.791  Negative charged surface: 233.677  Volume: 277.75
  Hydrophobic surface: 360.461  Hydrophilic surface: 198.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.