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ASINEX-ZINC02473012

 MMsINC code: MMs00272174
Type: Neutral
Formula: C13H13N3O2
SMILES:   O(C)c1ccc(cc1)-c1nn(CCC#N)c(O)c1
InChI:   InChI=1/C13H13N3O2/c1-18-11-5-3-10(4-6-11)12-9-13(17)16(15-12)8-2-7-14/h3-6,9,17H,2,8H2,1H3

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Potential Energy
Epot(MMFF94)=53.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -2.36909  SlogP: 2.44438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231237  Sterimol/B1: 2.5615  Sterimol/B2: 2.9554  Sterimol/B3: 4.26047
  Sterimol/B4: 4.30413  Sterimol/L: 17.3315 
 
 Surface and Volume Properties
  Accessible surface: 490.517  Positive charged surface: 309.879  Negative charged surface: 180.638  Volume: 234.625
  Hydrophobic surface: 336.102  Hydrophilic surface: 154.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.