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NCID-ZINC01667206

 MMsINC code: MMs02303387
Type: Tautomer
Formula: C11H17N5S
SMILES:   S(CCCCCC)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C11H17N5S/c1-2-3-4-5-6-17-11-15-8-9(12)13-7-14-10(8)16-11/h7H,2-6H2,1H3,(H3,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.358 g/mol  logS: -5.20186  SlogP: 2.6075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144904  Sterimol/B1: 2.37544  Sterimol/B2: 2.37675  Sterimol/B3: 4.25528
  Sterimol/B4: 4.77769  Sterimol/L: 17.7654 
 
 Surface and Volume Properties
  Accessible surface: 505.097  Positive charged surface: 382.323  Negative charged surface: 122.774  Volume: 245.375
  Hydrophobic surface: 257.365  Hydrophilic surface: 247.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02303386
NCID-ZINC01667206