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CHEMBLOCK-ZINC01427100

 MMsINC code: MMs00521615
Type: Neutral
Formula: C13H14N2O3
SMILES:   O(C)c1c2ncc(C(OCC)=O)c(N)c2ccc1
InChI:   InChI=1/C13H14N2O3/c1-3-18-13(16)9-7-15-12-8(11(9)14)5-4-6-10(12)17-2/h4-7H,3H2,1-2H3,(H2,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.45362  SlogP: 2.0023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108917  Sterimol/B1: 2.41957  Sterimol/B2: 2.52703  Sterimol/B3: 3.35568
  Sterimol/B4: 6.08461  Sterimol/L: 14.9452 
 
 Surface and Volume Properties
  Accessible surface: 471.532  Positive charged surface: 348.812  Negative charged surface: 117.028  Volume: 232.25
  Hydrophobic surface: 349.613  Hydrophilic surface: 121.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.