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NANOSIN-ZINC04737177

 MMsINC code: MMs02209738
Type: Neutral
Formula: C13H13N3O3
SMILES:   O1CCOc2c1cc(cc2)/C(=N/NC(=O)CC#N)/C
InChI:   InChI=1/C13H13N3O3/c1-9(15-16-13(17)4-5-14)10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8H,4,6-7H2,1H3,(H,16,17)/b15-9-

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Potential Energy
Epot(MMFF94)=91.6472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.5853  SlogP: 1.21168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618414  Sterimol/B1: 2.01275  Sterimol/B2: 2.99388  Sterimol/B3: 3.50428
  Sterimol/B4: 7.50018  Sterimol/L: 15.4769 
 
 Surface and Volume Properties
  Accessible surface: 490.128  Positive charged surface: 324.387  Negative charged surface: 165.741  Volume: 238.625
  Hydrophobic surface: 329.445  Hydrophilic surface: 160.683
 
 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.