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PUBCHEM-ZINC00000831

 MMsINC code: MMs02625267
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)C)CC(CC)C
InChI:   InChI=1/C12H18N4O2/c1-5-7(2)6-16-10-9(13-8(3)14-10)11(17)15(4)12(16)18/h7H,5-6H2,1-4H3,(H,13,14)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.36813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -2.03258  SlogP: 1.77622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967348  Sterimol/B1: 2.47564  Sterimol/B2: 3.91375  Sterimol/B3: 5.52961
  Sterimol/B4: 5.84724  Sterimol/L: 12.5259 
 
 Surface and Volume Properties
  Accessible surface: 469.502  Positive charged surface: 342.589  Negative charged surface: 126.913  Volume: 239
  Hydrophobic surface: 325.224  Hydrophilic surface: 144.278
 
 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: no related molecules available.