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NANOSIN-ZINC00297844

 MMsINC code: MMs02192192
Type: Neutral
Formula: C19H20N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1[nH]nc(c1)C(C)(C)C
InChI:   InChI=1/C19H20N4O2/c1-19(2,3)17-10-15(21-22-17)18(25)23-20-11-14-13-7-5-4-6-12(13)8-9-16(14)24/h4-11,24H,1-3H3,(H,21,22)(H,23,25)/b20-11+

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Potential Energy
Epot(MMFF94)=103.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.56174  SlogP: 3.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163619  Sterimol/B1: 2.19319  Sterimol/B2: 4.76867  Sterimol/B3: 4.88196
  Sterimol/B4: 5.26708  Sterimol/L: 19.1085 
 
 Surface and Volume Properties
  Accessible surface: 614.969  Positive charged surface: 367.556  Negative charged surface: 235.447  Volume: 327.25
  Hydrophobic surface: 400.811  Hydrophilic surface: 214.158
 
 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.