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ASINEX-ZINC00200142

 MMsINC code: MMs00091090
Type: Tautomer
Formula: C14H23N5
SMILES:   n1c(cc(nc1NC(N(C)C1CCCCC1)=N)C)C
InChI:   InChI=1/C14H23N5/c1-10-9-11(2)17-14(16-10)18-13(15)19(3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3,(H2,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.64675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.373 g/mol  logS: -3.12548  SlogP: 2.70461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064275  Sterimol/B1: 2.77874  Sterimol/B2: 3.61582  Sterimol/B3: 3.64985
  Sterimol/B4: 7.17559  Sterimol/L: 14.2875 
 
 Surface and Volume Properties
  Accessible surface: 527.239  Positive charged surface: 403.633  Negative charged surface: 123.606  Volume: 275
  Hydrophobic surface: 455.346  Hydrophilic surface: 71.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00091089
ASINEX-ZINC00200142