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ENAMINE-ZINC02663435

 MMsINC code: MMs01283751
Type: Neutral
Formula: C16H14N4O2
SMILES:   o1c(nnc1NC(=O)Nc1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C16H14N4O2/c1-11-7-9-13(10-8-11)17-15(21)18-16-20-19-14(22-16)12-5-3-2-4-6-12/h2-10H,1H3,(H2,17,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -6.29474  SlogP: 3.68902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00788398  Sterimol/B1: 2.53907  Sterimol/B2: 2.70787  Sterimol/B3: 2.72803
  Sterimol/B4: 5.03548  Sterimol/L: 19.4888 
 
 Surface and Volume Properties
  Accessible surface: 553.704  Positive charged surface: 316.136  Negative charged surface: 237.568  Volume: 276.125
  Hydrophobic surface: 413.354  Hydrophilic surface: 140.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.