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ASINEX-ZINC00150082

 MMsINC code: MMs00082842
Type: Neutral
Formula: C14H15N3O2
SMILES:   O(C(=O)c1ccc(Nc2nc(cc(n2)C)C)cc1)C
InChI:   InChI=1/C14H15N3O2/c1-9-8-10(2)16-14(15-9)17-12-6-4-11(5-7-12)13(18)19-3/h4-8H,1-3H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -3.51831  SlogP: 2.62364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237434  Sterimol/B1: 1.99322  Sterimol/B2: 2.05793  Sterimol/B3: 3.3831
  Sterimol/B4: 7.10887  Sterimol/L: 16.6912 
 
 Surface and Volume Properties
  Accessible surface: 508.493  Positive charged surface: 351.073  Negative charged surface: 157.42  Volume: 252
  Hydrophobic surface: 422.131  Hydrophilic surface: 86.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.