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ENAMINE-ZINC03181507

MMsINC code: MMs01297801

Type: Neutral
Formula: C14H9N3O3
SMILES:   O1c2c(C=C(C(=O)Nc3ncccn3)C1=O)cccc2
InChI:   InChI=1/C14H9N3O3/c18-12(17-14-15-6-3-7-16-14)10-8-9-4-1-2-5-11(9)20-13(10)19/h1-8H,(H,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.244 g/mol  logS: -4.28162  SlogP: 1.4177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0018022  Sterimol/B1: 2.19041  Sterimol/B2: 2.44497  Sterimol/B3: 2.97345
  Sterimol/B4: 5.04029  Sterimol/L: 16.325 
 
 Surface and Volume Properties
  Accessible surface: 471.638  Positive charged surface: 286.558  Negative charged surface: 185.079  Volume: 235.5
  Hydrophobic surface: 346.218  Hydrophilic surface: 125.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.