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CHEMDIV-ZINC06857880

 MMsINC code: MMs01047491
Type: Neutral
Formula: C16H15N3O2
SMILES:   OC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C16H15N3O2/c1-9-4-6-12(7-5-9)19-15-14(11(3)18-19)13(16(20)21)8-10(2)17-15/h4-8H,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -4.43449  SlogP: 3.04396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289264  Sterimol/B1: 2.75033  Sterimol/B2: 2.82439  Sterimol/B3: 5.50645
  Sterimol/B4: 5.58622  Sterimol/L: 15.4626 
 
 Surface and Volume Properties
  Accessible surface: 518.345  Positive charged surface: 311.341  Negative charged surface: 201.027  Volume: 269.25
  Hydrophobic surface: 425.661  Hydrophilic surface: 92.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01047492
CHEMDIV-ZINC06857880