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KEYORGANICS-ZINC01401487

 MMsINC code: MMs02106783
Type: Tautomer
Formula: C14H14N4
SMILES:   n1ccc(N(C)C)c(C#N)c1Nc1ccccc1
InChI:   InChI=1/C14H14N4/c1-18(2)13-8-9-16-14(12(13)10-15)17-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.294 g/mol  logS: -2.33666  SlogP: 2.76288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595114  Sterimol/B1: 2.2779  Sterimol/B2: 4.65265  Sterimol/B3: 4.75984
  Sterimol/B4: 4.84879  Sterimol/L: 14.3237 
 
 Surface and Volume Properties
  Accessible surface: 475.308  Positive charged surface: 328.778  Negative charged surface: 146.53  Volume: 243.125
  Hydrophobic surface: 392.02  Hydrophilic surface: 83.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02106782
KEYORGANICS-ZINC01401487