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PUBCHEM-ZINC05625107

 MMsINC code: MMs03327700
Type: Neutral
Formula: C14H15N3O4
SMILES:   OC(=O)c1cc2ncnc(NC(C(C)C)C(O)=O)c2cc1
InChI:   InChI=1/C14H15N3O4/c1-7(2)11(14(20)21)17-12-9-4-3-8(13(18)19)5-10(9)15-6-16-12/h3-7,11H,1-2H3,(H,18,19)(H,20,21)(H,15,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -2.93813  SlogP: 1.8491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594963  Sterimol/B1: 2.95303  Sterimol/B2: 3.70874  Sterimol/B3: 4.68129
  Sterimol/B4: 4.85717  Sterimol/L: 14.7521 
 
 Surface and Volume Properties
  Accessible surface: 491.908  Positive charged surface: 309.278  Negative charged surface: 178.474  Volume: 257.25
  Hydrophobic surface: 219.918  Hydrophilic surface: 271.99
 
 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


MMs03327701
PUBCHEM-ZINC05625107