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ASINEX-ZINC00158833

 MMsINC code: MMs00083214
Type: Neutral
Formula: C13H9N5O
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)CC#N
InChI:   InChI=1/C13H9N5O/c14-6-7-17-9-15-12-11(13(17)19)8-16-18(12)10-4-2-1-3-5-10/h1-5,8-9H,7H2

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Potential Energy
Epot(MMFF94)=54.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.249 g/mol  logS: -2.82428  SlogP: 1.51148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470414  Sterimol/B1: 2.86019  Sterimol/B2: 3.13237  Sterimol/B3: 4.08737
  Sterimol/B4: 5.93239  Sterimol/L: 14.2663 
 
 Surface and Volume Properties
  Accessible surface: 459.619  Positive charged surface: 256.483  Negative charged surface: 203.137  Volume: 230
  Hydrophobic surface: 298.501  Hydrophilic surface: 161.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.