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NCID-ZINC06041250

 MMsINC code: MMs02519454
Type: Neutral
Formula: C18H15N3O3
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N/OCCO
InChI:   InChI=1/C18H15N3O3/c22-9-10-24-21-16-12-6-2-4-8-14(12)19-17(16)15-11-5-1-3-7-13(11)20-18(15)23/h1-8,19,22H,9-10H2,(H,20,23)/b17-15-,21-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.336 g/mol  logS: -4.35989  SlogP: 2.1885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197491  Sterimol/B1: 2.097  Sterimol/B2: 3.39978  Sterimol/B3: 4.74671
  Sterimol/B4: 7.67941  Sterimol/L: 14.2459 
 
 Surface and Volume Properties
  Accessible surface: 540.414  Positive charged surface: 345.065  Negative charged surface: 195.349  Volume: 295.75
  Hydrophobic surface: 387.866  Hydrophilic surface: 152.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.