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ENAMINE-ZINC03265765

 MMsINC code: MMs01339542
Type: Neutral
Formula: C6H9N3OS
SMILES:   s1ccnc1NC(=O)NCC
InChI:   InChI=1/C6H9N3OS/c1-2-7-5(10)9-6-8-3-4-11-6/h3-4H,2H2,1H3,(H2,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.224 g/mol  logS: -1.22677  SlogP: 1.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152417  Sterimol/B1: 2.37548  Sterimol/B2: 2.3768  Sterimol/B3: 2.90568
  Sterimol/B4: 3.63762  Sterimol/L: 12.9948 
 
 Surface and Volume Properties
  Accessible surface: 358.447  Positive charged surface: 239.093  Negative charged surface: 119.354  Volume: 155.625
  Hydrophobic surface: 237.441  Hydrophilic surface: 121.006
 
 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.