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NANOSIN-ZINC04591855

 MMsINC code: MMs02208181
Type: Neutral
Formula: C18H16N6O2
SMILES:   O(CC)c1cc(ccc1O)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C18H16N6O2/c1-2-26-15-9-11(7-8-14(15)25)10-19-23-18-21-17-16(22-24-18)12-5-3-4-6-13(12)20-17/h3-10,25H,2H2,1H3,(H2,20,21,23,24)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.366 g/mol  logS: -5.38985  SlogP: 3.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278559  Sterimol/B1: 2.38588  Sterimol/B2: 2.3873  Sterimol/B3: 2.66443
  Sterimol/B4: 6.51426  Sterimol/L: 21.274 
 
 Surface and Volume Properties
  Accessible surface: 629.158  Positive charged surface: 392.82  Negative charged surface: 230.753  Volume: 319.625
  Hydrophobic surface: 406.69  Hydrophilic surface: 222.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.