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PUBCHEM-ZINC05818204

 MMsINC code: MMs03397394
Type: Neutral
Formula: C18H16N4O2
SMILES:   O=C(NNC(=O)\C=C\c1c2c(ccc1)cccc2)c1n[nH]c(c1)C
InChI:   InChI=1/C18H16N4O2/c1-12-11-16(20-19-12)18(24)22-21-17(23)10-9-14-7-4-6-13-5-2-3-8-15(13)14/h2-11H,1H3,(H,19,20)(H,21,23)(H,22,24)/b10-9+

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Potential Energy
Epot(MMFF94)=97.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -4.86945  SlogP: 2.34572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00129732  Sterimol/B1: 2.10441  Sterimol/B2: 2.51183  Sterimol/B3: 4.82153
  Sterimol/B4: 5.19603  Sterimol/L: 20.3205 
 
 Surface and Volume Properties
  Accessible surface: 596.567  Positive charged surface: 310.32  Negative charged surface: 275.175  Volume: 303.75
  Hydrophobic surface: 416.394  Hydrophilic surface: 180.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.