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IBS-ZINC00493726

 MMsINC code: MMs01738924
Type: Neutral
Formula: C12H19N3O
SMILES:   O(\N=C(\CC(C)C)/C)c1nc(cc(n1)C)C
InChI:   InChI=1/C12H19N3O/c1-8(2)6-11(5)15-16-12-13-9(3)7-10(4)14-12/h7-8H,6H2,1-5H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -3.26008  SlogP: 2.89424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117274  Sterimol/B1: 2.17986  Sterimol/B2: 2.25968  Sterimol/B3: 5.42994
  Sterimol/B4: 6.6134  Sterimol/L: 13.5937 
 
 Surface and Volume Properties
  Accessible surface: 505.717  Positive charged surface: 347.138  Negative charged surface: 158.579  Volume: 236.25
  Hydrophobic surface: 423.255  Hydrophilic surface: 82.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.