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NCID-ZINC01658819

 MMsINC code: MMs02296625
Type: Neutral
Formula: C9H11N3O2
SMILES:   O(CC)C(=O)Nc1[nH]cc(C)c1C#N
InChI:   InChI=1/C9H11N3O2/c1-3-14-9(13)12-8-7(4-10)6(2)5-11-8/h5,11H,3H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=12.2657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -1.25688  SlogP: 1.7632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153308  Sterimol/B1: 2.37674  Sterimol/B2: 2.51185  Sterimol/B3: 4.26278
  Sterimol/B4: 4.89604  Sterimol/L: 14.0787 
 
 Surface and Volume Properties
  Accessible surface: 417.001  Positive charged surface: 257.734  Negative charged surface: 159.267  Volume: 185.75
  Hydrophobic surface: 228.304  Hydrophilic surface: 188.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.