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ACDBLOCKS-ZINC04234695

 MMsINC code: MMs00001992
Type: Neutral
Formula: C10H11N3
SMILES:   [nH]1nc(cc1N)-c1ccccc1C
InChI:   InChI=1/C10H11N3/c1-7-4-2-3-5-8(7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -2.72216  SlogP: 1.96732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462568  Sterimol/B1: 2.05714  Sterimol/B2: 2.1893  Sterimol/B3: 3.17289
  Sterimol/B4: 6.46628  Sterimol/L: 12.2903 
 
 Surface and Volume Properties
  Accessible surface: 377.495  Positive charged surface: 232.832  Negative charged surface: 144.663  Volume: 175.625
  Hydrophobic surface: 261.533  Hydrophilic surface: 115.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.