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IBS-ZINC00186374

 MMsINC code: MMs01731640
Type: Neutral
Formula: C18H16N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1n[nH]c2c1CCC2
InChI:   InChI=1/C18H16N4O2/c23-16-9-8-11-4-1-2-5-12(11)14(16)10-19-22-18(24)17-13-6-3-7-15(13)20-21-17/h1-2,4-5,8-10,23H,3,6-7H2,(H,20,21)(H,22,24)/b19-10+

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Potential Energy
Epot(MMFF94)=131.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -4.21663  SlogP: 2.52104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00623491  Sterimol/B1: 2.68132  Sterimol/B2: 2.80712  Sterimol/B3: 3.31631
  Sterimol/B4: 6.60832  Sterimol/L: 17.9968 
 
 Surface and Volume Properties
  Accessible surface: 571.863  Positive charged surface: 370.507  Negative charged surface: 190.285  Volume: 297.875
  Hydrophobic surface: 398.523  Hydrophilic surface: 173.34
 
 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.