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PUBCHEM-ZINC00330376

 MMsINC code: MMs02656454
Type: Neutral
Formula: C12H16N4O2
SMILES:   O=C1N(C)C(=O)N(c2nc(cnc12)C(C)(C)C)C
InChI:   InChI=1/C12H16N4O2/c1-12(2,3)7-6-13-8-9(14-7)15(4)11(18)16(5)10(8)17/h6H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.286 g/mol  logS: -0.59252  SlogP: 1.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689254  Sterimol/B1: 3.11939  Sterimol/B2: 3.4712  Sterimol/B3: 3.76083
  Sterimol/B4: 5.91285  Sterimol/L: 13.2147 
 
 Surface and Volume Properties
  Accessible surface: 455.195  Positive charged surface: 339.677  Negative charged surface: 115.518  Volume: 236
  Hydrophobic surface: 293.253  Hydrophilic surface: 161.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.