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ENAMINE-ZINC05054292

 MMsINC code: MMs01579742
Type: Neutral
Formula: C17H16N4O5
SMILES:   O=C1NC(=O)NC(=O)C1=CNC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C17H16N4O5/c1-26-16(24)13(6-9-7-18-12-5-3-2-4-10(9)12)19-8-11-14(22)20-17(25)21-15(11)23/h2-5,7-8,13,18-19H,6H2,1H3,(H2,20,21,22,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.338 g/mol  logS: -3.10433  SlogP: 0.09147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175302  Sterimol/B1: 3.05748  Sterimol/B2: 3.83601  Sterimol/B3: 4.94807
  Sterimol/B4: 7.93302  Sterimol/L: 14.1005 
 
 Surface and Volume Properties
  Accessible surface: 567.968  Positive charged surface: 358.043  Negative charged surface: 207.634  Volume: 309.875
  Hydrophobic surface: 314.27  Hydrophilic surface: 253.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.