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PUBCHEM-ZINC05138130

 MMsINC code: MMs03210115
Type: Neutral
Formula: C13H19N3O2
SMILES:   O(CC(O)CNC(C)(C)C)c1ncccc1C#N
InChI:   InChI=1/C13H19N3O2/c1-13(2,3)16-8-11(17)9-18-12-10(7-14)5-4-6-15-12/h4-6,11,16-17H,8-9H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.314 g/mol  logS: -1.38534  SlogP: 1.08108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531716  Sterimol/B1: 2.40492  Sterimol/B2: 3.40355  Sterimol/B3: 4.83741
  Sterimol/B4: 6.35445  Sterimol/L: 15.7254 
 
 Surface and Volume Properties
  Accessible surface: 517.535  Positive charged surface: 352.433  Negative charged surface: 165.102  Volume: 255
  Hydrophobic surface: 318.361  Hydrophilic surface: 199.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03210116
PUBCHEM-ZINC05138130