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NCID-ZINC05851611

 MMsINC code: MMs02508020
Type: Neutral
Formula: C15H17N3O4
SMILES:   O(C)c1ccc(OC)cc1\C=C\1/N(C)/C(/NC/1=O)=N/C(=O)C
InChI:   InChI=1/C15H17N3O4/c1-9(19)16-15-17-14(20)12(18(15)2)8-10-7-11(21-3)5-6-13(10)22-4/h5-8H,1-4H3,(H,16,17,19,20)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -2.96396  SlogP: 1.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488314  Sterimol/B1: 2.90803  Sterimol/B2: 4.13039  Sterimol/B3: 5.00909
  Sterimol/B4: 6.68702  Sterimol/L: 15.1721 
 
 Surface and Volume Properties
  Accessible surface: 547.712  Positive charged surface: 418.548  Negative charged surface: 129.164  Volume: 282.5
  Hydrophobic surface: 432.995  Hydrophilic surface: 114.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.