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NANOSIN-ZINC04754870

MMsINC code: MMs02212297

Type: Neutral
Formula: C19H18N6O
SMILES:   O(CC)c1ccc(cc1)/C(=N/Nc1nc2[nH]c3c(c2nn1)cccc3)/C
InChI:   InChI=1/C19H18N6O/c1-3-26-14-10-8-13(9-11-14)12(2)22-24-19-21-18-17(23-25-19)15-6-4-5-7-16(15)20-18/h4-11H,3H2,1-2H3,(H2,20,21,24,25)/b22-12-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.394 g/mol  logS: -6.05796  SlogP: 3.7409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126701  Sterimol/B1: 2.33908  Sterimol/B2: 2.77102  Sterimol/B3: 3.07415
  Sterimol/B4: 9.06563  Sterimol/L: 20.0155 
 
 Surface and Volume Properties
  Accessible surface: 639.329  Positive charged surface: 380.7  Negative charged surface: 251.864  Volume: 329.125
  Hydrophobic surface: 484.838  Hydrophilic surface: 154.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.