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PUBCHEM-ZINC05356425

 MMsINC code: MMs03247131
Type: Neutral
Formula: C16H13N3O
SMILES:   O(C(n1nnc2c1cccc2)C#Cc1ccccc1)C
InChI:   InChI=1/C16H13N3O/c1-20-16(12-11-13-7-3-2-4-8-13)19-15-10-6-5-9-14(15)17-18-19/h2-10,16H,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=61.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -3.77018  SlogP: 2.72351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902732  Sterimol/B1: 2.44354  Sterimol/B2: 3.28153  Sterimol/B3: 4.67853
  Sterimol/B4: 8.47467  Sterimol/L: 14.9717 
 
 Surface and Volume Properties
  Accessible surface: 523.696  Positive charged surface: 290.387  Negative charged surface: 233.309  Volume: 263.25
  Hydrophobic surface: 451.114  Hydrophilic surface: 72.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.