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MAYBRIDGE-ZINC00095980

 MMsINC code: MMs02130978
Type: Neutral
Formula: C10H11N3S
SMILES:   S(C)c1nc(nc(C2CC2)c1C#N)C
InChI:   InChI=1/C10H11N3S/c1-6-12-9(7-3-4-7)8(5-11)10(13-6)14-2/h7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.285 g/mol  logS: -2.57851  SlogP: 2.256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582539  Sterimol/B1: 2.0302  Sterimol/B2: 2.56753  Sterimol/B3: 3.1966
  Sterimol/B4: 8.52749  Sterimol/L: 12.3115 
 
 Surface and Volume Properties
  Accessible surface: 421.309  Positive charged surface: 245.154  Negative charged surface: 176.155  Volume: 201.125
  Hydrophobic surface: 257.53  Hydrophilic surface: 163.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.