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PUBCHEM-ZINC00611935

 MMsINC code: MMs02712977
Type: Neutral
Formula: C13H15N3O3
SMILES:   O(C)c1cc(NC(=O)n2ncc(c2)C)ccc1OC
InChI:   InChI=1/C13H15N3O3/c1-9-7-14-16(8-9)13(17)15-10-4-5-11(18-2)12(6-10)19-3/h4-8H,1-3H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -2.02855  SlogP: 2.28892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189872  Sterimol/B1: 2.35843  Sterimol/B2: 2.99394  Sterimol/B3: 3.69271
  Sterimol/B4: 5.86609  Sterimol/L: 16.2111 
 
 Surface and Volume Properties
  Accessible surface: 502.276  Positive charged surface: 369.772  Negative charged surface: 132.504  Volume: 246
  Hydrophobic surface: 406.347  Hydrophilic surface: 95.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.