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ASINEX-ZINC00380890

 MMsINC code: MMs00127438
Type: Tautomer
Formula: C7H11N5
SMILES:   n1c(cc(nc1NC(N)=N)C)C
InChI:   InChI=1/C7H11N5/c1-4-3-5(2)11-7(10-4)12-6(8)9/h3H,1-2H3,(H4,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.4654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.2 g/mol  logS: -1.86632  SlogP: 0.39881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205481  Sterimol/B1: 1.969  Sterimol/B2: 2.50949  Sterimol/B3: 2.55667
  Sterimol/B4: 7.05047  Sterimol/L: 11.5073 
 
 Surface and Volume Properties
  Accessible surface: 373.374  Positive charged surface: 274.236  Negative charged surface: 99.1374  Volume: 162.375
  Hydrophobic surface: 206.821  Hydrophilic surface: 166.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00127437
ASINEX-ZINC00380890