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PEAKDALE-ZINC01736455

 MMsINC code: MMs02614099
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=C1N(C)C(=O)N(CC=C)C(NCC=C)=C1
InChI:   InChI=1/C11H15N3O2/c1-4-6-12-9-8-10(15)13(3)11(16)14(9)7-5-2/h4-5,8,12H,1-2,6-7H2,3H3

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Potential Energy
Epot(MMFF94)=-3.24367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.31523  SlogP: 0.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684653  Sterimol/B1: 2.91472  Sterimol/B2: 2.91694  Sterimol/B3: 3.25535
  Sterimol/B4: 7.63742  Sterimol/L: 13.1392 
 
 Surface and Volume Properties
  Accessible surface: 451.488  Positive charged surface: 292.937  Negative charged surface: 158.55  Volume: 219.625
  Hydrophobic surface: 258.372  Hydrophilic surface: 193.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.