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PUBCHEM-ZINC00390302

 MMsINC code: MMs02671625
Type: Neutral
Formula: C9H13N3OS
SMILES:   S1CCN(CC1)c1nc(ncc1O)C
InChI:   InChI=1/C9H13N3OS/c1-7-10-6-8(13)9(11-7)12-2-4-14-5-3-12/h6,13H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.289 g/mol  logS: -1.29747  SlogP: 1.04382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213269  Sterimol/B1: 2.24179  Sterimol/B2: 3.69724  Sterimol/B3: 3.90338
  Sterimol/B4: 6.14952  Sterimol/L: 11.8195 
 
 Surface and Volume Properties
  Accessible surface: 409.587  Positive charged surface: 309.102  Negative charged surface: 100.485  Volume: 196.5
  Hydrophobic surface: 287.978  Hydrophilic surface: 121.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.