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PUBCHEM-ZINC06119259

 MMsINC code: MMs03548223
Type: Neutral
Formula: C7H12N4O4
SMILES:   O(C(n1ncnc1C(=O)N)CO)CCO
InChI:   InChI=1/C7H12N4O4/c8-6(14)7-9-4-10-11(7)5(3-13)15-2-1-12/h4-5,12-13H,1-3H2,(H2,8,14)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.197 g/mol  logS: 0.42038  SlogP: -2.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210943  Sterimol/B1: 2.18138  Sterimol/B2: 2.46376  Sterimol/B3: 5.43911
  Sterimol/B4: 5.50875  Sterimol/L: 12.2147 
 
 Surface and Volume Properties
  Accessible surface: 419.797  Positive charged surface: 332.203  Negative charged surface: 87.5943  Volume: 184
  Hydrophobic surface: 160.053  Hydrophilic surface: 259.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.