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PUBCHEM-ZINC06301136

 MMsINC code: MMs03665727
Type: Neutral
Formula: C20H17N3O6
SMILES:   O(C)c1ccc(N2C(O)=C(\C=N\c3cc(ccc3C)C(O)=O)C(=O)NC2=O)cc1
InChI:   InChI=1/C20H17N3O6/c1-11-3-4-12(19(26)27)9-16(11)21-10-15-17(24)22-20(28)23(18(15)25)13-5-7-14(29-2)8-6-13/h3-10,25H,1-2H3,(H,26,27)(H,22,24,28)/b21-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.371 g/mol  logS: -4.23523  SlogP: 2.93012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590188  Sterimol/B1: 2.46877  Sterimol/B2: 2.55793  Sterimol/B3: 4.91316
  Sterimol/B4: 8.20441  Sterimol/L: 18.7639 
 
 Surface and Volume Properties
  Accessible surface: 647.106  Positive charged surface: 405.556  Negative charged surface: 241.55  Volume: 349.625
  Hydrophobic surface: 395.366  Hydrophilic surface: 251.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03665728
PUBCHEM-ZINC06301136