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IBS-ZINC06764562

 MMsINC code: MMs01971989
Type: Neutral
Formula: C14H15N3O3
SMILES:   OCCCNC(=O)C(=O)Nc1c2c(nccc2)ccc1
InChI:   InChI=1/C14H15N3O3/c18-9-3-8-16-13(19)14(20)17-12-6-1-5-11-10(12)4-2-7-15-11/h1-2,4-7,18H,3,8-9H2,(H,16,19)(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.34731  SlogP: 0.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011536  Sterimol/B1: 2.56338  Sterimol/B2: 2.59872  Sterimol/B3: 2.96489
  Sterimol/B4: 7.33854  Sterimol/L: 17.9106 
 
 Surface and Volume Properties
  Accessible surface: 516.169  Positive charged surface: 344.743  Negative charged surface: 165.929  Volume: 256.125
  Hydrophobic surface: 352.789  Hydrophilic surface: 163.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.