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ASINEX-ZINC01817202

 MMsINC code: MMs00258500
Type: Neutral
Formula: C9H11N3O3
SMILES:   OCCNC(=O)c1ccc(nc1)\C=N\O
InChI:   InChI=1/C9H11N3O3/c13-4-3-10-9(14)7-1-2-8(6-12-15)11-5-7/h1-2,5-6,13,15H,3-4H2,(H,10,14)/b12-6+

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Potential Energy
Epot(MMFF94)=61.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.205 g/mol  logS: -0.04458  SlogP: -0.3882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150661  Sterimol/B1: 2.51717  Sterimol/B2: 2.64047  Sterimol/B3: 2.67258
  Sterimol/B4: 5.91333  Sterimol/L: 14.698 
 
 Surface and Volume Properties
  Accessible surface: 427.3  Positive charged surface: 296.656  Negative charged surface: 130.644  Volume: 191.625
  Hydrophobic surface: 218.717  Hydrophilic surface: 208.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.