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ENAMINE-ZINC04863522

 MMsINC code: MMs01558208
Type: Neutral
Formula: C9H12N2O
SMILES:   O=C1NC2=C(C=C1)C(N)CCC2
InChI:   InChI=1/C9H12N2O/c10-7-2-1-3-8-6(7)4-5-9(12)11-8/h4-5,7H,1-3,10H2,(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=18.2885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.208 g/mol  logS: -1.12439  SlogP: 0.4377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110923  Sterimol/B1: 2.71823  Sterimol/B2: 3.04054  Sterimol/B3: 3.23817
  Sterimol/B4: 5.3959  Sterimol/L: 10.1692 
 
 Surface and Volume Properties
  Accessible surface: 339.805  Positive charged surface: 224.004  Negative charged surface: 115.801  Volume: 160.5
  Hydrophobic surface: 217.049  Hydrophilic surface: 122.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01558209
ENAMINE-ZINC04863522