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NCID-ZINC01724223

 MMsINC code: MMs02348231
Type: Neutral
Formula: C11H9N3O2
SMILES:   OC(=O)c1cnc(nc1-c1ccccc1)N
InChI:   InChI=1/C11H9N3O2/c12-11-13-6-8(10(15)16)9(14-11)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=26.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.212 g/mol  logS: -2.97494  SlogP: 1.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789863  Sterimol/B1: 2.93124  Sterimol/B2: 2.97986  Sterimol/B3: 3.55666
  Sterimol/B4: 6.29779  Sterimol/L: 11.9959 
 
 Surface and Volume Properties
  Accessible surface: 405.614  Positive charged surface: 266.553  Negative charged surface: 136.922  Volume: 195.125
  Hydrophobic surface: 220.301  Hydrophilic surface: 185.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02348232
NCID-ZINC01724223