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BACHEM-ZINC02384984

 MMsINC code: MMs00482939
Type: Neutral
Formula: C14H17N3O4
SMILES:   OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CO
InChI:   InChI=1/C14H17N3O4/c15-10(13(19)17-12(7-18)14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21)/t10-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -1.36704  SlogP: -0.40063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587818  Sterimol/B1: 2.47866  Sterimol/B2: 2.54703  Sterimol/B3: 4.40908
  Sterimol/B4: 5.92175  Sterimol/L: 15.9599 
 
 Surface and Volume Properties
  Accessible surface: 526.996  Positive charged surface: 336.147  Negative charged surface: 186.701  Volume: 271.125
  Hydrophobic surface: 273.551  Hydrophilic surface: 253.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: no related molecules available.