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ENAMINE-ZINC00504382

 MMsINC code: MMs01231898
Type: Ionized
Formula: C17H14N3O-
SMILES:   [O-]CC(Cc1ccccc1)(C#N)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H14N3O/c18-11-17(12-21,10-13-6-2-1-3-7-13)16-19-14-8-4-5-9-15(14)20-16/h1-9H,10,12H2,(H,19,20)/q-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.319 g/mol  logS: -3.49627  SlogP: 2.99745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607456  Sterimol/B1: 2.44555  Sterimol/B2: 3.9892  Sterimol/B3: 4.82436
  Sterimol/B4: 4.90335  Sterimol/L: 15.9884 
 
 Surface and Volume Properties
  Accessible surface: 509.207  Positive charged surface: 260.295  Negative charged surface: 248.912  Volume: 273.125
  Hydrophobic surface: 398.927  Hydrophilic surface: 110.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  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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Parent related molecule:


MMs01231897
ENAMINE-ZINC00504382