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NCID-ZINC01638230

 MMsINC code: MMs02280814
Type: Neutral
Formula: C11H14N2O3
SMILES:   O=C1NC(=O)N(C=C1)C1C2CC2(CC1)CO
InChI:   InChI=1/C11H14N2O3/c14-6-11-3-1-8(7(11)5-11)13-4-2-9(15)12-10(13)16/h2,4,7-8,14H,1,3,5-6H2,(H,12,15,16)/t7-,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=23.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -1.03473  SlogP: 0.2129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136663  Sterimol/B1: 2.47852  Sterimol/B2: 3.18897  Sterimol/B3: 3.76214
  Sterimol/B4: 5.3647  Sterimol/L: 13.7137 
 
 Surface and Volume Properties
  Accessible surface: 411.564  Positive charged surface: 269.6  Negative charged surface: 141.964  Volume: 204.125
  Hydrophobic surface: 217.67  Hydrophilic surface: 193.894
 
 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.