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NCID-ZINC01652092

 MMsINC code: MMs02291367
Type: Tautomer
Formula: C10H15N5S
SMILES:   S(C)c1nc(NCCCC)c2nc[nH]c2n1
InChI:   InChI=1/C10H15N5S/c1-3-4-5-11-8-7-9(13-6-12-7)15-10(14-8)16-2/h6H,3-5H2,1-2H3,(H2,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.331 g/mol  logS: -4.247  SlogP: 2.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192449  Sterimol/B1: 2.37502  Sterimol/B2: 2.37611  Sterimol/B3: 4.94172
  Sterimol/B4: 6.01117  Sterimol/L: 14.3559 
 
 Surface and Volume Properties
  Accessible surface: 480.406  Positive charged surface: 357.33  Negative charged surface: 123.076  Volume: 226
  Hydrophobic surface: 314.947  Hydrophilic surface: 165.459
 
 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:


MMs02291366
NCID-ZINC01652092