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ASINEX-ZINC00198826

 MMsINC code: MMs00090866
Type: Neutral
Formula: C14H13N3O3
SMILES:   Oc1c2N(C)C(=O)N(C)C(=O)c2[nH]c1-c1ccccc1
InChI:   InChI=1/C14H13N3O3/c1-16-11-10(13(19)17(2)14(16)20)15-9(12(11)18)8-6-4-3-5-7-8/h3-7,15,18H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -2.35529  SlogP: 2.0291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339541  Sterimol/B1: 1.969  Sterimol/B2: 2.56088  Sterimol/B3: 3.28188
  Sterimol/B4: 7.0917  Sterimol/L: 14.8437 
 
 Surface and Volume Properties
  Accessible surface: 471.412  Positive charged surface: 312.267  Negative charged surface: 159.146  Volume: 245
  Hydrophobic surface: 334.61  Hydrophilic surface: 136.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.