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NCID-ZINC05835261

 MMsINC code: MMs02504460
Type: Neutral
Formula: C12H16N2O3
SMILES:   O=C1NC(=O)N(C=C1C)C1CCC(=CC1)CO
InChI:   InChI=1/C12H16N2O3/c1-8-6-14(12(17)13-11(8)16)10-4-2-9(7-15)3-5-10/h2,6,10,15H,3-5,7H2,1H3,(H,13,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=10.1778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -0.75133  SlogP: 0.9132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100904  Sterimol/B1: 2.30032  Sterimol/B2: 3.28496  Sterimol/B3: 3.96759
  Sterimol/B4: 5.50691  Sterimol/L: 14.1971 
 
 Surface and Volume Properties
  Accessible surface: 440.895  Positive charged surface: 306.818  Negative charged surface: 134.077  Volume: 222.25
  Hydrophobic surface: 268.001  Hydrophilic surface: 172.894
 
 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: no related molecules available.