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PUBCHEM-ZINC05643124

 MMsINC code: MMs03332861
Type: Neutral
Formula: C14H15N3O4
SMILES:   OC(=O)c1cc2ncnc(NC(CCC)C(O)=O)c2cc1
InChI:   InChI=1/C14H15N3O4/c1-2-3-10(14(20)21)17-12-9-5-4-8(13(18)19)6-11(9)15-7-16-12/h4-7,10H,2-3H2,1H3,(H,18,19)(H,20,21)(H,15,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -3.25158  SlogP: 1.9932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091512  Sterimol/B1: 2.1408  Sterimol/B2: 2.62294  Sterimol/B3: 4.72418
  Sterimol/B4: 7.65343  Sterimol/L: 14.7358 
 
 Surface and Volume Properties
  Accessible surface: 516.967  Positive charged surface: 330.685  Negative charged surface: 181.066  Volume: 262.625
  Hydrophobic surface: 244.265  Hydrophilic surface: 272.702
 
 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


MMs03332862
PUBCHEM-ZINC05643124