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CHEMBLOCK-ZINC03680875

 MMsINC code: MMs00540361
Type: Neutral
Formula: C15H15N3O3
SMILES:   O1CCN(CC1)C(=O)c1ccccc1C(=O)c1[nH]ccn1
InChI:   InChI=1/C15H15N3O3/c19-13(14-16-5-6-17-14)11-3-1-2-4-12(11)15(20)18-7-9-21-10-8-18/h1-6H,7-10H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -2.22535  SlogP: 1.1131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122951  Sterimol/B1: 2.88809  Sterimol/B2: 4.11547  Sterimol/B3: 4.19502
  Sterimol/B4: 7.60321  Sterimol/L: 13.1875 
 
 Surface and Volume Properties
  Accessible surface: 493.188  Positive charged surface: 355.33  Negative charged surface: 137.857  Volume: 263.125
  Hydrophobic surface: 382.665  Hydrophilic surface: 110.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.