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PUBCHEM-ZINC05420384

 MMsINC code: MMs03263808
Type: Neutral
Formula: C16H18N4O5
SMILES:   O1C(C)C(N=C1c1cccc(O)c1O)C(=O)N(O)CCc1[nH]cnc1
InChI:   InChI=1/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/t9-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.343 g/mol  logS: -2.176  SlogP: 0.81527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721222  Sterimol/B1: 2.32445  Sterimol/B2: 3.00333  Sterimol/B3: 4.87889
  Sterimol/B4: 6.41319  Sterimol/L: 18.225 
 
 Surface and Volume Properties
  Accessible surface: 585.918  Positive charged surface: 422.228  Negative charged surface: 163.69  Volume: 309.625
  Hydrophobic surface: 352.266  Hydrophilic surface: 233.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03263809
PUBCHEM-ZINC05420384