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PUBCHEM-ZINC05769152

 MMsINC code: MMs03381128
Type: Neutral
Formula: C18H15N3O4
SMILES:   OC(=O)c1c2c(ncnc2NC(Cc2ccccc2)C(O)=O)ccc1
InChI:   InChI=1/C18H15N3O4/c22-17(23)12-7-4-8-13-15(12)16(20-10-19-13)21-14(18(24)25)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2,(H,22,23)(H,24,25)(H,19,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.335 g/mol  logS: -4.03675  SlogP: 2.43577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287782  Sterimol/B1: 2.42902  Sterimol/B2: 3.98544  Sterimol/B3: 5.65345
  Sterimol/B4: 8.85385  Sterimol/L: 13.1657 
 
 Surface and Volume Properties
  Accessible surface: 533.851  Positive charged surface: 310.504  Negative charged surface: 219.304  Volume: 302.5
  Hydrophobic surface: 335.807  Hydrophilic surface: 198.044
 
 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


MMs03381129
PUBCHEM-ZINC05769152