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MAYBRIDGE-ZINC00171221

 MMsINC code: MMs02146212
Type: Neutral
Formula: C11H13N3O2
SMILES:   O=C1N(CCC)C(=O)N(C=C1C#N)C1CC1
InChI:   InChI=1/C11H13N3O2/c1-2-5-13-10(15)8(6-12)7-14(11(13)16)9-3-4-9/h7,9H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=18.4151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -1.66939  SlogP: 1.23048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684519  Sterimol/B1: 2.58764  Sterimol/B2: 2.91564  Sterimol/B3: 3.25565
  Sterimol/B4: 7.30049  Sterimol/L: 12.2378 
 
 Surface and Volume Properties
  Accessible surface: 437.695  Positive charged surface: 262.787  Negative charged surface: 174.908  Volume: 211.75
  Hydrophobic surface: 232.112  Hydrophilic surface: 205.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.