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IBS-ZINC02338799

 MMsINC code: MMs01836649
Type: Tautomer
Formula: C12H13N3O2
SMILES:   O(C)c1ccc(cc1)\C=C/1\N(C)C(NC\1=O)=N
InChI:   InChI=1/C12H13N3O2/c1-15-10(11(16)14-12(15)13)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H2,13,14,16)/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.6249  SlogP: 1.03247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770367  Sterimol/B1: 2.83637  Sterimol/B2: 3.11034  Sterimol/B3: 3.21835
  Sterimol/B4: 5.44336  Sterimol/L: 13.602 
 
 Surface and Volume Properties
  Accessible surface: 429.547  Positive charged surface: 295.279  Negative charged surface: 134.269  Volume: 217
  Hydrophobic surface: 271.543  Hydrophilic surface: 158.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs01836648
IBS-ZINC02338799