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CHEMBLOCK-ZINC04614349

 MMsINC code: MMs00561690
Type: Neutral
Formula: C12H17N3O
SMILES:   O=C1CC(Cc2nc(nc(c12)CC)N)(C)C
InChI:   InChI=1/C12H17N3O/c1-4-7-10-8(15-11(13)14-7)5-12(2,3)6-9(10)16/h4-6H2,1-3H3,(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -2.88135  SlogP: 1.77624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14268  Sterimol/B1: 2.43489  Sterimol/B2: 2.93715  Sterimol/B3: 4.14915
  Sterimol/B4: 7.56154  Sterimol/L: 10.8431 
 
 Surface and Volume Properties
  Accessible surface: 422.183  Positive charged surface: 301.428  Negative charged surface: 120.755  Volume: 219.5
  Hydrophobic surface: 244.916  Hydrophilic surface: 177.267
 
 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.