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PUBCHEM-ZINC06361825

 MMsINC code: MMs03687285
Type: Neutral
Formula: C16H17N3O3
SMILES:   Oc1c(cccc1\C=N\C(Cc1[nH]cnc1)C(O)=O)CC=C
InChI:   InChI=1/C16H17N3O3/c1-2-4-11-5-3-6-12(15(11)20)8-18-14(16(21)22)7-13-9-17-10-19-13/h2-3,5-6,8-10,14,20H,1,4,7H2,(H,17,19)(H,21,22)/b18-8+/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -2.86432  SlogP: 1.95854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211017  Sterimol/B1: 2.17101  Sterimol/B2: 4.83085  Sterimol/B3: 6.00625
  Sterimol/B4: 7.06943  Sterimol/L: 13.6173 
 
 Surface and Volume Properties
  Accessible surface: 540.262  Positive charged surface: 371.961  Negative charged surface: 168.301  Volume: 288
  Hydrophobic surface: 331.259  Hydrophilic surface: 209.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.