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NCID-ZINC01674698

 MMsINC code: MMs02310175
Type: Neutral
Formula: C7H7N3S
SMILES:   S=C1NC=Nc2n(ccc12)C
InChI:   InChI=1/C7H7N3S/c1-10-3-2-5-6(10)8-4-9-7(5)11/h2-4H,1H3,(H,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.22 g/mol  logS: -1.9895  SlogP: 1.3228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188174  Sterimol/B1: 2.32922  Sterimol/B2: 2.51301  Sterimol/B3: 3.04515
  Sterimol/B4: 5.50507  Sterimol/L: 10.1982 
 
 Surface and Volume Properties
  Accessible surface: 341.707  Positive charged surface: 204.556  Negative charged surface: 137.151  Volume: 149.125
  Hydrophobic surface: 176.825  Hydrophilic surface: 164.882
 
 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.