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PUBCHEM-ZINC00323357

 MMsINC code: MMs02654058
Type: Neutral
Formula: C8H14N4O4
SMILES:   O=C1N(C2N(C)C(=O)N(C2N1C)CO)CO
InChI:   InChI=1/C8H14N4O4/c1-9-5-6(12(4-14)7(9)15)10(2)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)=-29.626 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: 0.108988  Sterimol/B1: 2.49988  Sterimol/B2: 2.53283  Sterimol/B3: 3.54194
  Sterimol/B4: 7.41144  Sterimol/L: 11.7855 
 
 Surface and Volume Properties
  Accessible surface: 410.844  Positive charged surface: 319.354  Negative charged surface: 91.4898  Volume: 199.875
  Hydrophobic surface: 214.744  Hydrophilic surface: 196.1
 
 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.