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ASINEX-ZINC00125092

 MMsINC code: MMs00079133
Type: Neutral
Formula: C12H11N3O2
SMILES:   Oc1ccc(cc1)C(=O)N\N=C\c1[nH]ccc1
InChI:   InChI=1/C12H11N3O2/c16-11-5-3-9(4-6-11)12(17)15-14-8-10-2-1-7-13-10/h1-8,13,16H,(H,15,17)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -1.77234  SlogP: 1.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00136179  Sterimol/B1: 2.11048  Sterimol/B2: 2.23161  Sterimol/B3: 3.44531
  Sterimol/B4: 4.30426  Sterimol/L: 16.5698 
 
 Surface and Volume Properties
  Accessible surface: 460.751  Positive charged surface: 260.026  Negative charged surface: 200.725  Volume: 215.5
  Hydrophobic surface: 275.422  Hydrophilic surface: 185.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.