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KEYORGANICS-ZINC03883126

 MMsINC code: MMs02113889
Type: Tautomer
Formula: C9H13N3
SMILES:   n1(cccc1C(N(C)C)C#N)C
InChI:   InChI=1/C9H13N3/c1-11(2)9(7-10)8-5-4-6-12(8)3/h4-6,9H,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.224 g/mol  logS: -0.12385  SlogP: 1.60608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143702  Sterimol/B1: 2.35394  Sterimol/B2: 3.32003  Sterimol/B3: 3.76657
  Sterimol/B4: 6.09165  Sterimol/L: 10.6676 
 
 Surface and Volume Properties
  Accessible surface: 366.147  Positive charged surface: 263.631  Negative charged surface: 102.516  Volume: 175.75
  Hydrophobic surface: 290.533  Hydrophilic surface: 75.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02113888
KEYORGANICS-ZINC03883126