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PUBCHEM-ZINC05115904

 MMsINC code: MMs03203693
Type: Neutral
Formula: C16H18N4O4
SMILES:   O1N(CCc2[nH]cnc2)C(=O)C(NC(=O)c2ccccc2O)C1C
InChI:   InChI=1/C16H18N4O4/c1-10-14(19-15(22)12-4-2-3-5-13(12)21)16(23)20(24-10)7-6-11-8-17-9-18-11/h2-5,8-10,14,21H,6-7H2,1H3,(H,17,18)(H,19,22)/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.344 g/mol  logS: -2.55276  SlogP: 0.61867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0757607  Sterimol/B1: 2.41412  Sterimol/B2: 3.62158  Sterimol/B3: 4.41894
  Sterimol/B4: 7.55246  Sterimol/L: 18.0044 
 
 Surface and Volume Properties
  Accessible surface: 581.12  Positive charged surface: 402.176  Negative charged surface: 178.944  Volume: 302.125
  Hydrophobic surface: 402.093  Hydrophilic surface: 179.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03203694
PUBCHEM-ZINC05115904