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PUBCHEM-ZINC06187677

MMsINC code: MMs03588862

Type: Tautomer
Formula: C15H16N4O
SMILES:   O=C1C2C(=NC(C)=C(C#N)C2c2[nH]c(nc2)C)CCC1
InChI:   InChI=1/C15H16N4O/c1-8-10(6-16)14(12-7-17-9(2)19-12)15-11(18-8)4-3-5-13(15)20/h7,14-15H,3-5H2,1-2H3,(H,17,19)/t14-,15+/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -1.78683  SlogP: 2.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139702  Sterimol/B1: 2.95822  Sterimol/B2: 3.86279  Sterimol/B3: 5.0531
  Sterimol/B4: 6.42342  Sterimol/L: 12.1158 
 
 Surface and Volume Properties
  Accessible surface: 480.995  Positive charged surface: 329.254  Negative charged surface: 151.741  Volume: 257.125
  Hydrophobic surface: 365.04  Hydrophilic surface: 115.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03588860
PUBCHEM-ZINC06187677