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NANOSIN-ZINC01508880

 MMsINC code: MMs02196058
Type: Neutral
Formula: C18H16N4O2
SMILES:   Oc1cc(O)c(cc1-c1n[nH]cc1-c1nc2c(n1C)cccc2)C
InChI:   InChI=1/C18H16N4O2/c1-10-7-11(16(24)8-15(10)23)17-12(9-19-21-17)18-20-13-5-3-4-6-14(13)22(18)2/h3-9,23-24H,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -4.65204  SlogP: 3.70922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152271  Sterimol/B1: 2.33589  Sterimol/B2: 2.43215  Sterimol/B3: 5.61117
  Sterimol/B4: 8.99801  Sterimol/L: 13.2302 
 
 Surface and Volume Properties
  Accessible surface: 550.214  Positive charged surface: 347.614  Negative charged surface: 202.6  Volume: 302.5
  Hydrophobic surface: 370.838  Hydrophilic surface: 179.376
 
 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.