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NCID-ZINC01624134

 MMsINC code: MMs02271256
Type: Tautomer
Formula: C13H15N3S
SMILES:   S=C1N2CC3N(CCC3)Cc3c2c(N1)ccc3
InChI:   InChI=1/C13H15N3S/c17-13-14-11-5-1-3-9-7-15-6-2-4-10(15)8-16(13)12(9)11/h1,3,5,10H,2,4,6-8H2,(H,14,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.35 g/mol  logS: -3.52681  SlogP: 2.4478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565293  Sterimol/B1: 2.81772  Sterimol/B2: 2.85976  Sterimol/B3: 3.35832
  Sterimol/B4: 8.08942  Sterimol/L: 12.312 
 
 Surface and Volume Properties
  Accessible surface: 437.877  Positive charged surface: 286.875  Negative charged surface: 151.001  Volume: 232.625
  Hydrophobic surface: 327  Hydrophilic surface: 110.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02271255
NCID-ZINC01624134