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ASINEX-ZINC00257147

 MMsINC code: MMs00100929
Type: Tautomer
Formula: C11H11N5OS
SMILES:   s1c(C(=O)N\N=C/c2cccnc2)c(nc1N)C
InChI:   InChI=1/C11H11N5OS/c1-7-9(18-11(12)15-7)10(17)16-14-6-8-3-2-4-13-5-8/h2-6H,1H3,(H2,12,15)(H,16,17)/b14-6-

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Potential Energy
Epot(MMFF94)=89.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.309 g/mol  logS: -1.93857  SlogP: 1.19262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318872  Sterimol/B1: 2.55969  Sterimol/B2: 2.56862  Sterimol/B3: 3.1504
  Sterimol/B4: 6.79353  Sterimol/L: 13.133 
 
 Surface and Volume Properties
  Accessible surface: 459.914  Positive charged surface: 302.698  Negative charged surface: 157.216  Volume: 228.875
  Hydrophobic surface: 272.751  Hydrophilic surface: 187.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00100928
ASINEX-ZINC00257147