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ASINEX-ZINC04944084

 MMsINC code: MMs00408671
Type: Tautomer
Formula: C10H13N3
SMILES:   n1c2cc(N)ccc2n(C)c1CC
InChI:   InChI=1/C10H13N3/c1-3-10-12-8-6-7(11)4-5-9(8)13(10)2/h4-6H,3,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -1.61353  SlogP: 2.07707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474716  Sterimol/B1: 2.12591  Sterimol/B2: 2.77112  Sterimol/B3: 3.48815
  Sterimol/B4: 5.35025  Sterimol/L: 12.5086 
 
 Surface and Volume Properties
  Accessible surface: 387.069  Positive charged surface: 279.422  Negative charged surface: 107.646  Volume: 181.375
  Hydrophobic surface: 279.207  Hydrophilic surface: 107.862
 
 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:


MMs00408670
ASINEX-ZINC04944084