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NCID-ZINC01731573

 MMsINC code: MMs02354392
Type: Neutral
Formula: C9H11N3O2
SMILES:   OC(=O)c1cc(N=NN(C)C)ccc1
InChI:   InChI=1/C9H11N3O2/c1-12(2)11-10-8-5-3-4-7(6-8)9(13)14/h3-6H,1-2H3,(H,13,14)/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -1.19609  SlogP: 1.9451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111694  Sterimol/B1: 2.37622  Sterimol/B2: 2.5132  Sterimol/B3: 2.51932
  Sterimol/B4: 6.12333  Sterimol/L: 13.9844 
 
 Surface and Volume Properties
  Accessible surface: 414.678  Positive charged surface: 289.495  Negative charged surface: 125.183  Volume: 186.75
  Hydrophobic surface: 318.422  Hydrophilic surface: 96.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02354393
NCID-ZINC01731573