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ACROSORGANICS-ZINC00073675

 MMsINC code: MMs00003715
Type: Tautomer
Formula: C9H10N2
SMILES:   [nH]1c2c(nc1C)cc(cc2)C
InChI:   InChI=1/C9H10N2/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.193 g/mol  logS: -2.27079  SlogP: 2.17974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195506  Sterimol/B1: 2.10287  Sterimol/B2: 2.5122  Sterimol/B3: 2.90625
  Sterimol/B4: 4.93734  Sterimol/L: 11.5494 
 
 Surface and Volume Properties
  Accessible surface: 350.845  Positive charged surface: 217.871  Negative charged surface: 132.974  Volume: 152
  Hydrophobic surface: 301.982  Hydrophilic surface: 48.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00003714
ACROSORGANICS-ZINC00073675