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NCID-ZINC01638235

 MMsINC code: MMs02280819
Type: Neutral
Formula: C12H16N2O3
SMILES:   O=C1NC(=O)N(C=C1C)C1C2CC2(CC1)CO
InChI:   InChI=1/C12H16N2O3/c1-7-5-14(11(17)13-10(7)16)9-2-3-12(6-15)4-8(9)12/h5,8-9,15H,2-4,6H2,1H3,(H,13,16,17)/t8-,9+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=23.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -1.05168  SlogP: 0.603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115369  Sterimol/B1: 3.07914  Sterimol/B2: 3.54302  Sterimol/B3: 4.13219
  Sterimol/B4: 5.08774  Sterimol/L: 13.644 
 
 Surface and Volume Properties
  Accessible surface: 440.793  Positive charged surface: 297.161  Negative charged surface: 143.631  Volume: 222.75
  Hydrophobic surface: 267.076  Hydrophilic surface: 173.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.