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PUBCHEM-ZINC06251948

 MMsINC code: MMs03639346
Type: Neutral
Formula: C10H13N5O2
SMILES:   ON(O)N\C(=N\N=C\C=C\c1ccccc1)\N
InChI:   InChI=1/C10H13N5O2/c11-10(14-15(16)17)13-12-8-4-7-9-5-2-1-3-6-9/h1-8,16-17H,(H3,11,13,14)/b7-4+,12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -2.01075  SlogP: 0.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105615  Sterimol/B1: 2.97505  Sterimol/B2: 2.99331  Sterimol/B3: 3.90916
  Sterimol/B4: 4.31457  Sterimol/L: 16.2359 
 
 Surface and Volume Properties
  Accessible surface: 502.839  Positive charged surface: 297.644  Negative charged surface: 205.196  Volume: 220.5
  Hydrophobic surface: 263.816  Hydrophilic surface: 239.023
 
 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.