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IFLAB-ZINC00991561

 MMsINC code: MMs01982840
Type: Neutral
Formula: C19H16N6O3
SMILES:   O1c2cc(ccc2OC1)C1n2ncnc2NC(C)=C1C(=O)Nc1ncccc1
InChI:   InChI=1/C19H16N6O3/c1-11-16(18(26)24-15-4-2-3-7-20-15)17(25-19(23-11)21-9-22-25)12-5-6-13-14(8-12)28-10-27-13/h2-9,17H,10H2,1H3,(H,20,24,26)(H,21,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.376 g/mol  logS: -3.7853  SlogP: 2.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165787  Sterimol/B1: 2.39242  Sterimol/B2: 3.04276  Sterimol/B3: 4.96956
  Sterimol/B4: 11.1014  Sterimol/L: 15.7287 
 
 Surface and Volume Properties
  Accessible surface: 600.772  Positive charged surface: 398.684  Negative charged surface: 202.088  Volume: 332.25
  Hydrophobic surface: 406.519  Hydrophilic surface: 194.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.