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AURORAFEINCHEMIE-ZINC04270930

 MMsINC code: MMs00469201
Type: Neutral
Formula: C13H16N4O3
SMILES:   O=C1NCC(=O)N2C1CN(CC2)C(=O)c1n(ccc1)C
InChI:   InChI=1/C13H16N4O3/c1-15-4-2-3-9(15)13(20)16-5-6-17-10(8-16)12(19)14-7-11(17)18/h2-4,10H,5-8H2,1H3,(H,14,19)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.296 g/mol  logS: -0.452  SlogP: -0.8329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707314  Sterimol/B1: 2.52673  Sterimol/B2: 3.22734  Sterimol/B3: 3.59974
  Sterimol/B4: 5.96953  Sterimol/L: 13.9432 
 
 Surface and Volume Properties
  Accessible surface: 470.686  Positive charged surface: 329.212  Negative charged surface: 141.474  Volume: 250.5
  Hydrophobic surface: 292.414  Hydrophilic surface: 178.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.