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NCID-ZINC01760205

 MMsINC code: MMs02366829
Type: Neutral
Formula: C16H18N4O8
SMILES:   O=C1N(CCCCCCN2C(=O)C=C(NC2=O)C(O)=O)C(=O)NC(=C1)C(O)=O
InChI:   InChI=1/C16H18N4O8/c21-11-7-9(13(23)24)17-15(27)19(11)5-3-1-2-4-6-20-12(22)8-10(14(25)26)18-16(20)28/h7-8H,1-6H2,(H,17,27)(H,18,28)(H,23,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=-30.0752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.34 g/mol  logS: -2.41994  SlogP: -0.4126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265309  Sterimol/B1: 2.84147  Sterimol/B2: 3.42173  Sterimol/B3: 3.49675
  Sterimol/B4: 5.49506  Sterimol/L: 22.213 
 
 Surface and Volume Properties
  Accessible surface: 629.974  Positive charged surface: 382.025  Negative charged surface: 247.95  Volume: 328.875
  Hydrophobic surface: 246.165  Hydrophilic surface: 383.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02366830
NCID-ZINC01760205