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PUBCHEM-ZINC01558578

 MMsINC code: MMs02814449
Type: Neutral
Formula: C9H14N4O2
SMILES:   O(\C(=N/c1nc([nH]c1C(=O)N)C)\C)CC
InChI:   InChI=1/C9H14N4O2/c1-4-15-6(3)13-9-7(8(10)14)11-5(2)12-9/h4H2,1-3H3,(H2,10,14)(H,11,12)/b13-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.83906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.237 g/mol  logS: -1.56472  SlogP: 0.90342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115363  Sterimol/B1: 2.46412  Sterimol/B2: 4.26966  Sterimol/B3: 4.70152
  Sterimol/B4: 5.59548  Sterimol/L: 12.9692 
 
 Surface and Volume Properties
  Accessible surface: 445  Positive charged surface: 309.097  Negative charged surface: 135.903  Volume: 200.875
  Hydrophobic surface: 265.994  Hydrophilic surface: 179.006
 
 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.