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PUBCHEM-ZINC01703685

 MMsINC code: MMs02818879
Type: Neutral
Formula: C9H12N4O2
SMILES:   O(CC)c1nc(OCC)nc2[nH]cnc12
InChI:   InChI=1/C9H12N4O2/c1-3-14-8-6-7(11-5-10-6)12-9(13-8)15-4-2/h5H,3-4H2,1-2H3,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -3.14012  SlogP: 1.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336149  Sterimol/B1: 2.23656  Sterimol/B2: 2.37807  Sterimol/B3: 2.38051
  Sterimol/B4: 9.10483  Sterimol/L: 12.723 
 
 Surface and Volume Properties
  Accessible surface: 427.596  Positive charged surface: 331.629  Negative charged surface: 95.9669  Volume: 194
  Hydrophobic surface: 268.409  Hydrophilic surface: 159.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.