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IFLAB-ZINC02711200

 MMsINC code: MMs01998519
Type: Neutral
Formula: C11H17N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(NC(=O)CCCC)=C1
InChI:   InChI=1/C11H17N3O3/c1-4-5-6-9(15)12-8-7-10(16)14(3)11(17)13(8)2/h7H,4-6H2,1-3H3,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.99532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -1.96797  SlogP: 0.658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526279  Sterimol/B1: 2.49407  Sterimol/B2: 3.52275  Sterimol/B3: 3.90209
  Sterimol/B4: 4.64535  Sterimol/L: 15.5992 
 
 Surface and Volume Properties
  Accessible surface: 470.615  Positive charged surface: 353.437  Negative charged surface: 117.178  Volume: 227.375
  Hydrophobic surface: 326.814  Hydrophilic surface: 143.801
 
 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.