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MAYBRIDGE-ZINC00143704

 MMsINC code: MMs02140122
Type: Neutral
Formula: C12H13N3O3
SMILES:   O(C)c1c(cccc1OC)\C=N\NC(=O)CC#N
InChI:   InChI=1/C12H13N3O3/c1-17-10-5-3-4-9(12(10)18-2)8-14-15-11(16)6-7-13/h3-5,8H,6H2,1-2H3,(H,15,16)/b14-8+

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Potential Energy
Epot(MMFF94)=88.8454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -2.1303  SlogP: 1.06758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263262  Sterimol/B1: 2.30689  Sterimol/B2: 2.54145  Sterimol/B3: 3.4059
  Sterimol/B4: 6.53977  Sterimol/L: 14.9671 
 
 Surface and Volume Properties
  Accessible surface: 483.128  Positive charged surface: 350.964  Negative charged surface: 132.164  Volume: 236.625
  Hydrophobic surface: 323.178  Hydrophilic surface: 159.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.