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ASINEX-ZINC04516902

MMsINC code: MMs00347357

Type: Neutral
Formula: C15H15N3O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(OC)=O)CCC#N
InChI:   InChI=1/C15H15N3O3/c1-20-12-6-4-11(5-7-12)14-13(15(19)21-2)10-18(17-14)9-3-8-16/h4-7,10H,3,9H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.7108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -2.80151  SlogP: 2.52538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494174  Sterimol/B1: 2.7211  Sterimol/B2: 3.45442  Sterimol/B3: 3.60807
  Sterimol/B4: 8.24388  Sterimol/L: 16.9448 
 
 Surface and Volume Properties
  Accessible surface: 549.652  Positive charged surface: 386.605  Negative charged surface: 163.048  Volume: 272.5
  Hydrophobic surface: 400.206  Hydrophilic surface: 149.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.