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ENAMINE-ZINC03511757

 MMsINC code: MMs01483428
Type: Neutral
Formula: C9H12N4O2S
SMILES:   S(CC(=O)NC(=O)NCC)c1ncccn1
InChI:   InChI=1/C9H12N4O2S/c1-2-10-8(15)13-7(14)6-16-9-11-4-3-5-12-9/h3-5H,2,6H2,1H3,(H2,10,13,14,15)

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Potential Energy
Epot(MMFF94)=2.18328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.287 g/mol  logS: -2.63919  SlogP: 0.4144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00846951  Sterimol/B1: 2.37509  Sterimol/B2: 2.37571  Sterimol/B3: 3.16656
  Sterimol/B4: 4.60455  Sterimol/L: 17.0928 
 
 Surface and Volume Properties
  Accessible surface: 466.739  Positive charged surface: 325.568  Negative charged surface: 141.171  Volume: 217.625
  Hydrophobic surface: 274.245  Hydrophilic surface: 192.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.