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PUBCHEM-ZINC06187676

 MMsINC code: MMs03588859
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+/m0/s1

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Potential Energy
Epot(MMFF94)=115.747 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: 0.139663  Sterimol/B1: 2.95671  Sterimol/B2: 3.86383  Sterimol/B3: 5.05412
  Sterimol/B4: 6.4225  Sterimol/L: 12.0876 
 
 Surface and Volume Properties
  Accessible surface: 483.486  Positive charged surface: 330.032  Negative charged surface: 153.454  Volume: 254.375
  Hydrophobic surface: 366.917  Hydrophilic surface: 116.569
 
 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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Parent related molecule:


MMs03588857
PUBCHEM-ZINC06187676