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PUBCHEM-ZINC05114012

 MMsINC code: MMs03202076
Type: Neutral
Formula: C7H8N6O2
SMILES:   O=C1N=C2N=C(NC(N)=C2N=C1CO)N
InChI:   InChI=1/C7H8N6O2/c8-4-3-5(13-7(9)11-4)12-6(15)2(1-14)10-3/h14H,1H2,(H5,8,9,11,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.181 g/mol  logS: -1.57998  SlogP: -2.5959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00863088  Sterimol/B1: 2.37485  Sterimol/B2: 2.37526  Sterimol/B3: 4.34461
  Sterimol/B4: 4.58056  Sterimol/L: 11.977 
 
 Surface and Volume Properties
  Accessible surface: 369.928  Positive charged surface: 265.896  Negative charged surface: 104.033  Volume: 167.875
  Hydrophobic surface: 55.9383  Hydrophilic surface: 313.9897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.