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ASINEX-ZINC00257147

 MMsINC code: MMs00100928
Type: Neutral
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)=53.6192 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: 0.00303951  Sterimol/B1: 1.969  Sterimol/B2: 2.18408  Sterimol/B3: 2.51195
  Sterimol/B4: 6.60342  Sterimol/L: 16.586 
 
 Surface and Volume Properties
  Accessible surface: 487.384  Positive charged surface: 318.392  Negative charged surface: 168.992  Volume: 233.75
  Hydrophobic surface: 306.246  Hydrophilic surface: 181.138
 
 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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Ions/Tautomers related molecules


MMs00100929
ASINEX-ZINC00257147