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CHEMBRIDGE-ZINC04832479

 MMsINC code: MMs00795081
Type: Neutral
Formula: C16H17N3O3
SMILES:   O(C(C(O\N=C(/N)\c1cccnc1)=O)C)c1ccccc1C
InChI:   InChI=1/C16H17N3O3/c1-11-6-3-4-8-14(11)21-12(2)16(20)22-19-15(17)13-7-5-9-18-10-13/h3-10,12H,1-2H3,(H2,17,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -3.23459  SlogP: 2.02102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270754  Sterimol/B1: 2.06072  Sterimol/B2: 3.31185  Sterimol/B3: 3.58088
  Sterimol/B4: 6.54302  Sterimol/L: 18.0073 
 
 Surface and Volume Properties
  Accessible surface: 561.084  Positive charged surface: 362.424  Negative charged surface: 198.661  Volume: 286.25
  Hydrophobic surface: 424.599  Hydrophilic surface: 136.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.