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CHEMBLOCK-ZINC02837580

 MMsINC code: MMs00533786
Type: Neutral
Formula: C11H17N3O3
SMILES:   O=C1NC(=O)NC(=O)C1=CNCCCC(C)C
InChI:   InChI=1/C11H17N3O3/c1-7(2)4-3-5-12-6-8-9(15)13-11(17)14-10(8)16/h6-7,12H,3-5H2,1-2H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.2094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -2.65153  SlogP: 0.2621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247152  Sterimol/B1: 2.57859  Sterimol/B2: 3.40679  Sterimol/B3: 3.7129
  Sterimol/B4: 4.27851  Sterimol/L: 16.1405 
 
 Surface and Volume Properties
  Accessible surface: 476.586  Positive charged surface: 319.192  Negative charged surface: 157.394  Volume: 227.875
  Hydrophobic surface: 229.275  Hydrophilic surface: 247.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.