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ENAMINE-ZINC04979886

 MMsINC code: MMs01571730
Type: Neutral
Formula: C15H11N3O4
SMILES:   Oc1c(O)c(O)ccc1\C=N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C15H11N3O4/c19-11-6-5-8(13(20)14(11)21)7-16-18-12-9-3-1-2-4-10(9)17-15(12)22/h1-7,19-21H,(H,17,18,22)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.27 g/mol  logS: -3.05678  SlogP: 1.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115923  Sterimol/B1: 2.097  Sterimol/B2: 2.51011  Sterimol/B3: 3.05077
  Sterimol/B4: 7.46155  Sterimol/L: 14.7038 
 
 Surface and Volume Properties
  Accessible surface: 501.422  Positive charged surface: 311.022  Negative charged surface: 190.4  Volume: 259.875
  Hydrophobic surface: 261.559  Hydrophilic surface: 239.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.