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ASINEX-ZINC00206775

 MMsINC code: MMs00092256
Type: Neutral
Formula: C15H17N3O2
SMILES:   O=C(NCC(=O)n1nc(C)c(C)c1C)c1ccccc1
InChI:   InChI=1/C15H17N3O2/c1-10-11(2)17-18(12(10)3)14(19)9-16-15(20)13-7-5-4-6-8-13/h4-8H,9H2,1-3H3,(H,16,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.82996  SlogP: 1.87856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00893093  Sterimol/B1: 2.51246  Sterimol/B2: 2.51924  Sterimol/B3: 3.57824
  Sterimol/B4: 5.43372  Sterimol/L: 16.8812 
 
 Surface and Volume Properties
  Accessible surface: 532.086  Positive charged surface: 318.769  Negative charged surface: 213.316  Volume: 269
  Hydrophobic surface: 439.743  Hydrophilic surface: 92.343
 
 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.