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PUBCHEM-ZINC00415141

 MMsINC code: MMs02679134
Type: Neutral
Formula: C15H20N4O4
SMILES:   O(CC)c1cc(ccc1OCC)-c1nn(nn1)CC(OCC)=O
InChI:   InChI=1/C15H20N4O4/c1-4-21-12-8-7-11(9-13(12)22-5-2)15-16-18-19(17-15)10-14(20)23-6-3/h7-9H,4-6,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.349 g/mol  logS: -3.40569  SlogP: 1.967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0356302  Sterimol/B1: 2.56548  Sterimol/B2: 2.89883  Sterimol/B3: 3.88894
  Sterimol/B4: 9.21934  Sterimol/L: 18.5333 
 
 Surface and Volume Properties
  Accessible surface: 632.708  Positive charged surface: 432.285  Negative charged surface: 200.423  Volume: 302.5
  Hydrophobic surface: 449.041  Hydrophilic surface: 183.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.