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ASINEX-ZINC00117861

 MMsINC code: MMs00077720
Type: Tautomer
Formula: C13H21N5
SMILES:   n1c(cc(nc1NC(=N)N1CCCCC1C)C)C
InChI:   InChI=1/C13H21N5/c1-9-8-10(2)16-13(15-9)17-12(14)18-7-5-4-6-11(18)3/h8,11H,4-7H2,1-3H3,(H2,14,15,16,17)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.23849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -2.7357  SlogP: 2.31451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190376  Sterimol/B1: 3.23043  Sterimol/B2: 3.61138  Sterimol/B3: 4.88416
  Sterimol/B4: 6.77408  Sterimol/L: 12.8276 
 
 Surface and Volume Properties
  Accessible surface: 468.416  Positive charged surface: 341.794  Negative charged surface: 126.622  Volume: 256
  Hydrophobic surface: 359.627  Hydrophilic surface: 108.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00077719
ASINEX-ZINC00117861