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PUBCHEM-ZINC05816537

 MMsINC code: MMs03395624
Type: Neutral
Formula: C17H17N3O5
SMILES:   O1c2cc(ccc2OC1)C\N=C(\C)/C=1C(=O)NC(=O)N(CC=C)C=1O
InChI:   InChI=1/C17H17N3O5/c1-3-6-20-16(22)14(15(21)19-17(20)23)10(2)18-8-11-4-5-12-13(7-11)25-9-24-12/h3-5,7,22H,1,6,8-9H2,2H3,(H,19,21,23)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.339 g/mol  logS: -2.93265  SlogP: 2.15  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884814  Sterimol/B1: 2.02986  Sterimol/B2: 3.73003  Sterimol/B3: 5.48689
  Sterimol/B4: 6.4654  Sterimol/L: 17.4096 
 
 Surface and Volume Properties
  Accessible surface: 580.794  Positive charged surface: 369.467  Negative charged surface: 211.327  Volume: 310.625
  Hydrophobic surface: 326.792  Hydrophilic surface: 254.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03395625
PUBCHEM-ZINC05816537