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ASINEX-ZINC00053442

 MMsINC code: MMs00065865
Type: Tautomer
Formula: C9H11N3
SMILES:   n1c2c(n(CC)c1N)cccc2
InChI:   InChI=1/C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.208 g/mol  logS: -2.34842  SlogP: 1.9048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065419  Sterimol/B1: 2.09288  Sterimol/B2: 2.2613  Sterimol/B3: 3.41312
  Sterimol/B4: 5.81463  Sterimol/L: 10.4861 
 
 Surface and Volume Properties
  Accessible surface: 355.609  Positive charged surface: 232.26  Negative charged surface: 123.349  Volume: 164.125
  Hydrophobic surface: 238.512  Hydrophilic surface: 117.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00065864
ASINEX-ZINC00053442