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PUBCHEM-ZINC05674558

 MMsINC code: MMs03343418
Type: Neutral
Formula: C15H17N3O4
SMILES:   OC(=O)c1cc2ncnc(NC(C(CC)C)C(O)=O)c2cc1
InChI:   InChI=1/C15H17N3O4/c1-3-8(2)12(15(21)22)18-13-10-5-4-9(14(19)20)6-11(10)16-7-17-13/h4-8,12H,3H2,1-2H3,(H,19,20)(H,21,22)(H,16,17,18)/t8-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -3.45335  SlogP: 2.2392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109168  Sterimol/B1: 2.14717  Sterimol/B2: 2.391  Sterimol/B3: 5.4286
  Sterimol/B4: 7.45979  Sterimol/L: 14.7953 
 
 Surface and Volume Properties
  Accessible surface: 526.668  Positive charged surface: 325.323  Negative charged surface: 196.325  Volume: 278.25
  Hydrophobic surface: 248.48  Hydrophilic surface: 278.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03343419
PUBCHEM-ZINC05674558