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CHEMBLOCK-ZINC00095180

 MMsINC code: MMs00497130
Type: Neutral
Formula: C14H15N3O3
SMILES:   O(C(=O)c1c(n(nc1N)C(=O)C)-c1ccccc1)CC
InChI:   InChI=1/C14H15N3O3/c1-3-20-14(19)11-12(10-7-5-4-6-8-10)17(9(2)18)16-13(11)15/h4-8H,3H2,1-2H3,(H2,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -3.24586  SlogP: 1.9691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124408  Sterimol/B1: 2.12015  Sterimol/B2: 4.87355  Sterimol/B3: 5.7264
  Sterimol/B4: 6.64895  Sterimol/L: 13.7322 
 
 Surface and Volume Properties
  Accessible surface: 508.975  Positive charged surface: 319.072  Negative charged surface: 189.903  Volume: 258.125
  Hydrophobic surface: 343.488  Hydrophilic surface: 165.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.