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VITASM-ZINC02540631

 MMsINC code: MMs03951099
Type: Neutral
Formula: C8H11N3O
SMILES:   O(C)c1cc(NC(N)=N)ccc1
InChI:   InChI=1/C8H11N3O/c1-12-7-4-2-3-6(5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.196 g/mol  logS: -1.78532  SlogP: 1.00057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453618  Sterimol/B1: 2.28847  Sterimol/B2: 2.58397  Sterimol/B3: 2.90624
  Sterimol/B4: 5.62669  Sterimol/L: 11.6183 
 
 Surface and Volume Properties
  Accessible surface: 363.25  Positive charged surface: 260.621  Negative charged surface: 102.629  Volume: 162
  Hydrophobic surface: 215.134  Hydrophilic surface: 148.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03951100
VITASM-ZINC02540631