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CHEMDIV-ZINC04101905

 MMsINC code: MMs00926430
Type: Neutral
Formula: C14H15N3O3
SMILES:   O(CC)c1ccc(NC(=O)c2nccnc2CO)cc1
InChI:   InChI=1/C14H15N3O3/c1-2-20-11-5-3-10(4-6-11)17-14(19)13-12(9-18)15-7-8-16-13/h3-8,18H,2,9H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -1.29304  SlogP: 1.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256269  Sterimol/B1: 2.70177  Sterimol/B2: 3.43122  Sterimol/B3: 4.00423
  Sterimol/B4: 5.05085  Sterimol/L: 16.9883 
 
 Surface and Volume Properties
  Accessible surface: 521.97  Positive charged surface: 380.842  Negative charged surface: 141.129  Volume: 256.875
  Hydrophobic surface: 370.535  Hydrophilic surface: 151.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.