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PUBCHEM-ZINC01293041

 MMsINC code: MMs02795949
Type: Neutral
Formula: C17H15N3O4
SMILES:   O(C)c1cc(Nc2ncnc3c2c(ccc3)C(O)=O)ccc1OC
InChI:   InChI=1/C17H15N3O4/c1-23-13-7-6-10(8-14(13)24-2)20-16-15-11(17(21)22)4-3-5-12(15)18-9-19-16/h3-9H,1-2H3,(H,21,22)(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -4.13616  SlogP: 3.0888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325121  Sterimol/B1: 3.15322  Sterimol/B2: 3.20247  Sterimol/B3: 3.44681
  Sterimol/B4: 7.37109  Sterimol/L: 15.9909 
 
 Surface and Volume Properties
  Accessible surface: 546.239  Positive charged surface: 370.937  Negative charged surface: 170.466  Volume: 291.625
  Hydrophobic surface: 389.645  Hydrophilic surface: 156.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02795950
PUBCHEM-ZINC01293041