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PUBCHEM-ZINC02384390

 MMsINC code: MMs02886370
Type: Neutral
Formula: C11H11N3S
SMILES:   S=C(Nc1c2ncccc2ccc1C)N
InChI:   InChI=1/C11H11N3S/c1-7-4-5-8-3-2-6-13-10(8)9(7)14-11(12)15/h2-6H,1H3,(H3,12,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.296 g/mol  logS: -3.31826  SlogP: 2.19872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731312  Sterimol/B1: 2.51669  Sterimol/B2: 2.88789  Sterimol/B3: 4.65953
  Sterimol/B4: 6.68383  Sterimol/L: 10.9097 
 
 Surface and Volume Properties
  Accessible surface: 412.621  Positive charged surface: 247.436  Negative charged surface: 160.821  Volume: 204.875
  Hydrophobic surface: 264.003  Hydrophilic surface: 148.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.