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PUBCHEM-ZINC06491705

 MMsINC code: MMs03765328
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-/m1/s1

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Potential Energy
Epot(MMFF94)=31.9009 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: 0.162916  Sterimol/B1: 2.19847  Sterimol/B2: 3.40951  Sterimol/B3: 3.65492
  Sterimol/B4: 7.12074  Sterimol/L: 11.3235 
 
 Surface and Volume Properties
  Accessible surface: 430.177  Positive charged surface: 280.156  Negative charged surface: 150.022  Volume: 220.875
  Hydrophobic surface: 235.364  Hydrophilic surface: 194.813
 
 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.