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PUBCHEM-ZINC00339432

 MMsINC code: MMs02658829
Type: Neutral
Formula: C12H17N5O
SMILES:   O(C(C)C)c1nc(nc2N(C)C(=C)C(=Nc12)C)N
InChI:   InChI=1/C12H17N5O/c1-6(2)18-11-9-10(15-12(13)16-11)17(5)8(4)7(3)14-9/h6H,4H2,1-3,5H3,(H2,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.302 g/mol  logS: -3.03871  SlogP: 1.9019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0680978  Sterimol/B1: 2.13862  Sterimol/B2: 2.96171  Sterimol/B3: 3.64808
  Sterimol/B4: 8.80205  Sterimol/L: 12.9508 
 
 Surface and Volume Properties
  Accessible surface: 489.848  Positive charged surface: 367.644  Negative charged surface: 122.204  Volume: 244.875
  Hydrophobic surface: 297.651  Hydrophilic surface: 192.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.