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NCID-ZINC01679769

 MMsINC code: MMs02314297
Type: Neutral
Formula: C7H11N3S
SMILES:   S(C)c1nc(NC)c(cn1)C
InChI:   InChI=1/C7H11N3S/c1-5-4-9-7(11-3)10-6(5)8-2/h4H,1-3H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.17774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.252 g/mol  logS: -2.17907  SlogP: 1.54862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032478  Sterimol/B1: 2.37974  Sterimol/B2: 2.40127  Sterimol/B3: 2.51182
  Sterimol/B4: 6.27049  Sterimol/L: 11.4994 
 
 Surface and Volume Properties
  Accessible surface: 373.53  Positive charged surface: 268.443  Negative charged surface: 105.086  Volume: 165.75
  Hydrophobic surface: 287.366  Hydrophilic surface: 86.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.