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ENAMINE-ZINC00504382

 MMsINC code: MMs01231897
Type: Neutral
Formula: C17H15N3O
SMILES:   OCC(Cc1ccccc1)(C#N)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H15N3O/c18-11-17(12-21,10-13-6-2-1-3-7-13)16-19-14-8-4-5-9-15(14)20-16/h1-9,21H,10,12H2,(H,19,20)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -3.42475  SlogP: 2.55925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103595  Sterimol/B1: 3.45053  Sterimol/B2: 3.92921  Sterimol/B3: 4.24609
  Sterimol/B4: 4.6366  Sterimol/L: 16.0154 
 
 Surface and Volume Properties
  Accessible surface: 509.723  Positive charged surface: 285.43  Negative charged surface: 224.293  Volume: 272.375
  Hydrophobic surface: 392.426  Hydrophilic surface: 117.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01231898
ENAMINE-ZINC00504382