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PUBCHEM-ZINC05769155

 MMsINC code: MMs03381130
Type: Neutral
Formula: C18H15N3O4
SMILES:   OC(=O)c1cc2ncnc(NC(Cc3ccccc3)C(O)=O)c2cc1
InChI:   InChI=1/C18H15N3O4/c22-17(23)12-6-7-13-14(9-12)19-10-20-16(13)21-15(18(24)25)8-11-4-2-1-3-5-11/h1-7,9-10,15H,8H2,(H,22,23)(H,24,25)(H,19,20,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1546 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: 0.153562  Sterimol/B1: 2.43339  Sterimol/B2: 3.55553  Sterimol/B3: 4.55551
  Sterimol/B4: 8.92798  Sterimol/L: 14.2926 
 
 Surface and Volume Properties
  Accessible surface: 565.069  Positive charged surface: 326.944  Negative charged surface: 234.041  Volume: 304.375
  Hydrophobic surface: 319.054  Hydrophilic surface: 246.015
 
 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


MMs03381131
PUBCHEM-ZINC05769155