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NANOSIN-ZINC03909641

 MMsINC code: MMs02203989
Type: Neutral
Formula: C13H13N3O2
SMILES:   OC(=O)c1cc(N\N=C\c2n(ccc2)C)ccc1
InChI:   InChI=1/C13H13N3O2/c1-16-7-3-6-12(16)9-14-15-11-5-2-4-10(8-11)13(17)18/h2-9,15H,1H3,(H,17,18)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -1.46646  SlogP: 2.5285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00307658  Sterimol/B1: 2.10489  Sterimol/B2: 2.17826  Sterimol/B3: 2.51315
  Sterimol/B4: 6.25058  Sterimol/L: 16.4781 
 
 Surface and Volume Properties
  Accessible surface: 483.814  Positive charged surface: 293.579  Negative charged surface: 190.235  Volume: 234.5
  Hydrophobic surface: 321.424  Hydrophilic surface: 162.39
 
 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


MMs02203990
NANOSIN-ZINC03909641