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IBS-ZINC05241307

 MMsINC code: MMs01933201
Type: Neutral
Formula: C14H13N3O2
SMILES:   OC(=O)c1ccc(N=NC(C)c2ncccc2)cc1
InChI:   InChI=1/C14H13N3O2/c1-10(13-4-2-3-9-15-13)16-17-12-7-5-11(6-8-12)14(18)19/h2-10H,1H3,(H,18,19)/b17-16+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -2.41311  SlogP: 3.7202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559784  Sterimol/B1: 2.27599  Sterimol/B2: 2.42893  Sterimol/B3: 4.59602
  Sterimol/B4: 6.29585  Sterimol/L: 15.3114 
 
 Surface and Volume Properties
  Accessible surface: 501.884  Positive charged surface: 303.937  Negative charged surface: 197.946  Volume: 247.25
  Hydrophobic surface: 376.527  Hydrophilic surface: 125.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01933202
IBS-ZINC05241307