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ASINEX-ZINC04115873

 MMsINC code: MMs00304754
Type: Neutral
Formula: C17H18N4O2
SMILES:   O(CCNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)C)CCO
InChI:   InChI=1/C17H18N4O2/c1-12-10-16(19-6-8-23-9-7-22)21-15-5-3-2-4-14(15)20-17(21)13(12)11-18/h2-5,10,19,22H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -3.21036  SlogP: 1.74388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733322  Sterimol/B1: 2.30686  Sterimol/B2: 3.77108  Sterimol/B3: 3.88924
  Sterimol/B4: 10.3465  Sterimol/L: 15.7632 
 
 Surface and Volume Properties
  Accessible surface: 569.783  Positive charged surface: 370.921  Negative charged surface: 198.862  Volume: 298.75
  Hydrophobic surface: 413.359  Hydrophilic surface: 156.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.