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OTAVA-ZINC00946721

 MMsINC code: MMs02557291
Type: Neutral
Formula: C19H18N4O5
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]nc(c1)C(=O)N\N=C/c1cc(O)c(O)cc1
InChI:   InChI=1/C19H18N4O5/c1-27-17-6-4-12(8-18(17)28-2)13-9-14(22-21-13)19(26)23-20-10-11-3-5-15(24)16(25)7-11/h3-10,24-25H,1-2H3,(H,21,22)(H,23,26)/b20-10-

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Potential Energy
Epot(MMFF94)=167.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.376 g/mol  logS: -3.89915  SlogP: 2.269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151036  Sterimol/B1: 2.45448  Sterimol/B2: 3.56337  Sterimol/B3: 4.31171
  Sterimol/B4: 6.77652  Sterimol/L: 20.5739 
 
 Surface and Volume Properties
  Accessible surface: 654.625  Positive charged surface: 438.835  Negative charged surface: 215.79  Volume: 344.25
  Hydrophobic surface: 398.7  Hydrophilic surface: 255.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.