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NCID-ZINC01736171

 MMsINC code: MMs02357816
Type: Neutral
Formula: C14H15N3O2
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(NC(=O)C)c1)C
InChI:   InChI=1/C14H15N3O2/c1-9-15-13(8-14(16-9)17-10(2)18)11-4-6-12(19-3)7-5-11/h4-8H,1-3H3,(H,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -3.2463  SlogP: 2.41902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00959122  Sterimol/B1: 2.1496  Sterimol/B2: 2.49775  Sterimol/B3: 2.50754
  Sterimol/B4: 8.12129  Sterimol/L: 16.1919 
 
 Surface and Volume Properties
  Accessible surface: 505.465  Positive charged surface: 332.391  Negative charged surface: 167.482  Volume: 249.25
  Hydrophobic surface: 405.724  Hydrophilic surface: 99.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.