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NANOSIN-ZINC01101855

 MMsINC code: MMs02193522
Type: Neutral
Formula: C12H11N3O2
SMILES:   o1cccc1C(=O)N\N=C(/C)\c1cccnc1
InChI:   InChI=1/C12H11N3O2/c1-9(10-4-2-6-13-8-10)14-15-12(16)11-5-3-7-17-11/h2-8H,1H3,(H,15,16)/b14-9-

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Potential Energy
Epot(MMFF94)=83.3713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -2.33774  SlogP: 1.8286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347748  Sterimol/B1: 2.42531  Sterimol/B2: 2.68098  Sterimol/B3: 3.02195
  Sterimol/B4: 7.65675  Sterimol/L: 13.0944 
 
 Surface and Volume Properties
  Accessible surface: 452.239  Positive charged surface: 260.707  Negative charged surface: 191.532  Volume: 216.875
  Hydrophobic surface: 368.527  Hydrophilic surface: 83.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.