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ENAMINE-ZINC06588987

 MMsINC code: MMs01680001
Type: Neutral
Formula: C14H13N3O3
SMILES:   o1cnnc1-c1ccc(OCc2c(noc2C)C)cc1
InChI:   InChI=1/C14H13N3O3/c1-9-13(10(2)20-17-9)7-18-12-5-3-11(4-6-12)14-16-15-8-19-14/h3-6,8H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -4.44332  SlogP: 3.18684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783072  Sterimol/B1: 2.0699  Sterimol/B2: 3.28077  Sterimol/B3: 4.20454
  Sterimol/B4: 7.16406  Sterimol/L: 16.0905 
 
 Surface and Volume Properties
  Accessible surface: 501.836  Positive charged surface: 282.249  Negative charged surface: 219.587  Volume: 251.75
  Hydrophobic surface: 360.856  Hydrophilic surface: 140.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.