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CHEMDIV-ZINC01208869

 MMsINC code: MMs00864332
Type: Neutral
Formula: C8H14N4O4
SMILES:   O=C1N(C2N(C)C(=O)N(C2N1CO)C)CO
InChI:   InChI=1/C8H14N4O4/c1-9-5-6(10(2)7(9)15)12(4-14)8(16)11(5)3-13/h5-6,13-14H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.224 g/mol  logS: 1.74078  SlogP: -1.727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910693  Sterimol/B1: 3.02504  Sterimol/B2: 3.02643  Sterimol/B3: 3.24134
  Sterimol/B4: 6.79143  Sterimol/L: 10.3705 
 
 Surface and Volume Properties
  Accessible surface: 416.55  Positive charged surface: 322.911  Negative charged surface: 93.6387  Volume: 200.25
  Hydrophobic surface: 218.034  Hydrophilic surface: 198.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.