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NCID-ZINC05573758

 MMsINC code: MMs02476836
Type: Neutral
Formula: C16H15N3O5
SMILES:   O1C2N3C=CC(=O)NC3=NC(C1COC(=O)c1ccccc1)C2O
InChI:   InChI=1/C16H15N3O5/c20-11-6-7-19-14-13(21)12(18-16(19)17-11)10(24-14)8-23-15(22)9-4-2-1-3-5-9/h1-7,10,12-14,21H,8H2,(H,17,18,20)/t10-,12+,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=65.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.312 g/mol  logS: -2.69641  SlogP: -0.3871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115941  Sterimol/B1: 3.43844  Sterimol/B2: 4.40146  Sterimol/B3: 4.60769
  Sterimol/B4: 5.68284  Sterimol/L: 15.1613 
 
 Surface and Volume Properties
  Accessible surface: 549.001  Positive charged surface: 324.525  Negative charged surface: 224.476  Volume: 284.75
  Hydrophobic surface: 360.553  Hydrophilic surface: 188.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.