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PUBCHEM-ZINC06096594

MMsINC code: MMs03542703

Type: Neutral
Formula: C10H13N3O
SMILES:   OCC(Cc1ccccc1)CN=[N+]=[N-]
InChI:   InChI=1/C10H13N3O/c11-13-12-7-10(8-14)6-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.9631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.45982  SlogP: 2.14787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106569  Sterimol/B1: 2.64363  Sterimol/B2: 3.43653  Sterimol/B3: 3.71383
  Sterimol/B4: 4.07847  Sterimol/L: 13.4851 
 
 Surface and Volume Properties
  Accessible surface: 402.361  Positive charged surface: 229.983  Negative charged surface: 172.378  Volume: 190.25
  Hydrophobic surface: 280.197  Hydrophilic surface: 122.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.