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CHEMSTAR-ZINC00513878

 MMsINC code: MMs01075553
Type: Neutral
Formula: C11H17N3O
SMILES:   O=C(Nc1nc(cc(n1)C)C)CC(C)C
InChI:   InChI=1/C11H17N3O/c1-7(2)5-10(15)14-11-12-8(3)6-9(4)13-11/h6-7H,5H2,1-4H3,(H,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.277 g/mol  logS: -2.95792  SlogP: 2.07804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038766  Sterimol/B1: 1.969  Sterimol/B2: 2.53513  Sterimol/B3: 3.57659
  Sterimol/B4: 6.95317  Sterimol/L: 14.1626 
 
 Surface and Volume Properties
  Accessible surface: 460.249  Positive charged surface: 328.744  Negative charged surface: 131.505  Volume: 217.625
  Hydrophobic surface: 353.957  Hydrophilic surface: 106.292
 
 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.