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ASINEX-ZINC00368775

MMsINC code: MMs00125252

Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(=O)c1cc(N)cc(N)c1C
InChI:   InChI=1/C8H10N2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,9-10H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.6497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.95651  SlogP: 0.85762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173287  Sterimol/B1: 2.10781  Sterimol/B2: 2.50529  Sterimol/B3: 3.53274
  Sterimol/B4: 6.04145  Sterimol/L: 9.81042 
 
 Surface and Volume Properties
  Accessible surface: 341.061  Positive charged surface: 230.907  Negative charged surface: 110.154  Volume: 154.25
  Hydrophobic surface: 142.819  Hydrophilic surface: 198.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs00125253
ASINEX-ZINC00368775