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NCID-ZINC01581077

 MMsINC code: MMs02238524
Type: Neutral
Formula: C11H15N3O
SMILES:   O=C(CCN1C(CCCC1C#N)C#N)C
InChI:   InChI=1/C11H15N3O/c1-9(15)5-6-14-10(7-12)3-2-4-11(14)8-13/h10-11H,2-6H2,1H3/t10-,11+

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Potential Energy
Epot(MMFF94)=45.0473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -1.21795  SlogP: 1.23577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167837  Sterimol/B1: 2.52115  Sterimol/B2: 4.23015  Sterimol/B3: 5.26153
  Sterimol/B4: 5.26276  Sterimol/L: 12.1213 
 
 Surface and Volume Properties
  Accessible surface: 416.972  Positive charged surface: 248.867  Negative charged surface: 168.105  Volume: 207.75
  Hydrophobic surface: 253.805  Hydrophilic surface: 163.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.