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IFLAB-ZINC05254636

 MMsINC code: MMs02084991
Type: Neutral
Formula: C13H17N5O2
SMILES:   O=C1N(CC(=O)N)C(n2nc(cc2C)C)=NC(C)=C1C
InChI:   InChI=1/C13H17N5O2/c1-7-5-8(2)18(16-7)13-15-10(4)9(3)12(20)17(13)6-11(14)19/h5H,6H2,1-4H3,(H2,14,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.312 g/mol  logS: -1.96941  SlogP: 0.32544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545604  Sterimol/B1: 2.4621  Sterimol/B2: 3.69592  Sterimol/B3: 5.13231
  Sterimol/B4: 5.57712  Sterimol/L: 13.0613 
 
 Surface and Volume Properties
  Accessible surface: 489.081  Positive charged surface: 323.996  Negative charged surface: 165.084  Volume: 260
  Hydrophobic surface: 344.773  Hydrophilic surface: 144.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.