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PUBCHEM-ZINC03298118

 MMsINC code: MMs03011287
Type: Neutral
Formula: C13H15N3O3
SMILES:   O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)N(C)C
InChI:   InChI=1/C13H15N3O3/c1-15(2)12(17)8-19-13(18)7-16-9-14-10-5-3-4-6-11(10)16/h3-6,9H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -2.17334  SlogP: 0.9341  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645762  Sterimol/B1: 2.75295  Sterimol/B2: 4.03103  Sterimol/B3: 4.17318
  Sterimol/B4: 4.79401  Sterimol/L: 15.7477 
 
 Surface and Volume Properties
  Accessible surface: 507.049  Positive charged surface: 365.95  Negative charged surface: 141.098  Volume: 247.5
  Hydrophobic surface: 409.373  Hydrophilic surface: 97.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.