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MAYBRIDGE-ZINC00160082

 MMsINC code: MMs02143947
Type: Neutral
Formula: C16H17N5O2
SMILES:   O1CCN(CC1)CC(=O)Nc1n(ncc1C#N)-c1ccccc1
InChI:   InChI=1/C16H17N5O2/c17-10-13-11-18-21(14-4-2-1-3-5-14)16(13)19-15(22)12-20-6-8-23-9-7-20/h1-5,11H,6-9,12H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.345 g/mol  logS: -2.59244  SlogP: 1.01468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843697  Sterimol/B1: 2.38807  Sterimol/B2: 3.68696  Sterimol/B3: 3.79628
  Sterimol/B4: 8.18717  Sterimol/L: 15.1463 
 
 Surface and Volume Properties
  Accessible surface: 553.962  Positive charged surface: 383.394  Negative charged surface: 170.568  Volume: 292
  Hydrophobic surface: 448.354  Hydrophilic surface: 105.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02143948
MAYBRIDGE-ZINC00160082