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ASINEX-ZINC03902884

 MMsINC code: MMs00293900
Type: Neutral
Formula: C14H11N5O2
SMILES:   O(C)c1cc(ccc1O)\C=C(/C#N)\c1n[nH]c(N)c1C#N
InChI:   InChI=1/C14H11N5O2/c1-21-12-5-8(2-3-11(12)20)4-9(6-15)13-10(7-16)14(17)19-18-13/h2-5,20H,1H3,(H3,17,18,19)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.275 g/mol  logS: -2.67958  SlogP: 1.64197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314344  Sterimol/B1: 1.969  Sterimol/B2: 2.72584  Sterimol/B3: 3.34249
  Sterimol/B4: 6.80361  Sterimol/L: 15.0272 
 
 Surface and Volume Properties
  Accessible surface: 504.498  Positive charged surface: 314.022  Negative charged surface: 190.476  Volume: 255.75
  Hydrophobic surface: 223.45  Hydrophilic surface: 281.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.