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NCID-ZINC05758655

 MMsINC code: MMs02494887
Type: Neutral
Formula: C5H6N6O
SMILES:   ONc1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C5H6N6O/c6-5-9-3-2(7-1-8-3)4(10-5)11-12/h1,12H,(H4,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.144 g/mol  logS: -1.63009  SlogP: -0.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.08227e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09837  Sterimol/B3: 4.01704
  Sterimol/B4: 5.3118  Sterimol/L: 9.70818 
 
 Surface and Volume Properties
  Accessible surface: 333.976  Positive charged surface: 255.372  Negative charged surface: 78.6039  Volume: 134.75
  Hydrophobic surface: 77.2288  Hydrophilic surface: 256.7472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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.