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IBS-ZINC00533318

 MMsINC code: MMs01748549
Type: Neutral
Formula: C12H14N2O2
SMILES:   O=C1NC(=O)N2C(=C1)C1=C(CCCC1)CC2
InChI:   InChI=1/C12H14N2O2/c15-11-7-10-9-4-2-1-3-8(9)5-6-14(10)12(16)13-11/h7H,1-6H2,(H,13,15,16)

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Potential Energy
Epot(MMFF94)=-7.41802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.41819  SlogP: 1.6964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807021  Sterimol/B1: 2.69668  Sterimol/B2: 2.84048  Sterimol/B3: 3.42099
  Sterimol/B4: 6.07946  Sterimol/L: 11.8201 
 
 Surface and Volume Properties
  Accessible surface: 395.628  Positive charged surface: 276.654  Negative charged surface: 118.974  Volume: 203.5
  Hydrophobic surface: 271.871  Hydrophilic surface: 123.757
 
 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.