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IBS-ZINC03882539

 MMsINC code: MMs01871789
Type: Neutral
Formula: C19H20N4O4
SMILES:   O(CC(=O)NN)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C19H20N4O4/c1-11-18(12-3-5-13(26-2)6-4-12)19(23-22-11)15-8-7-14(9-16(15)24)27-10-17(25)21-20/h3-9,24H,10,20H2,1-2H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=136.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.393 g/mol  logS: -4.95317  SlogP: 2.13502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877603  Sterimol/B1: 3.1809  Sterimol/B2: 4.18065  Sterimol/B3: 4.52415
  Sterimol/B4: 8.65044  Sterimol/L: 17.372 
 
 Surface and Volume Properties
  Accessible surface: 643.975  Positive charged surface: 440.214  Negative charged surface: 203.761  Volume: 343.75
  Hydrophobic surface: 380.051  Hydrophilic surface: 263.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.