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ENAMINE-ZINC03306773

 MMsINC code: MMs01361583
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C(N1CCN(CC1)C)c1ccc(cc1)C#N
InChI:   InChI=1/C13H15N3O/c1-15-6-8-16(9-7-15)13(17)12-4-2-11(10-14)3-5-12/h2-5H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -1.82268  SlogP: 0.945884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918987  Sterimol/B1: 2.55257  Sterimol/B2: 2.5711  Sterimol/B3: 4.02613
  Sterimol/B4: 5.65096  Sterimol/L: 14.9701 
 
 Surface and Volume Properties
  Accessible surface: 455.076  Positive charged surface: 320.084  Negative charged surface: 134.993  Volume: 229.375
  Hydrophobic surface: 338.417  Hydrophilic surface: 116.659
 
 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


MMs01361584
ENAMINE-ZINC03306773