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PUBCHEM-ZINC05729451

 MMsINC code: MMs03361686
Type: Neutral
Formula: C17H15N3O4
SMILES:   o1c(ccc1\C=C\1/N(C)C(=NC/1=O)N)-c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H15N3O4/c1-20-13(15(21)19-17(20)18)9-12-7-8-14(24-12)10-3-5-11(6-4-10)16(22)23-2/h3-9H,1-2H3,(H2,18,19,21)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -5.103  SlogP: 1.8608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00565734  Sterimol/B1: 2.12692  Sterimol/B2: 2.8035  Sterimol/B3: 5.02812
  Sterimol/B4: 5.23209  Sterimol/L: 18.4814 
 
 Surface and Volume Properties
  Accessible surface: 565.986  Positive charged surface: 382.399  Negative charged surface: 183.586  Volume: 296.75
  Hydrophobic surface: 402.499  Hydrophilic surface: 163.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.