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IFLAB-ZINC00076799

 MMsINC code: MMs01973131
Type: Neutral
Formula: C9H12N4OS
SMILES:   S=C1NCC(=O)N1CCCn1ccnc1
InChI:   InChI=1/C9H12N4OS/c14-8-6-11-9(15)13(8)4-1-3-12-5-2-10-7-12/h2,5,7H,1,3-4,6H2,(H,11,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.33408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.288 g/mol  logS: -1.76379  SlogP: 0.2563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108075  Sterimol/B1: 2.34699  Sterimol/B2: 4.43143  Sterimol/B3: 4.4362
  Sterimol/B4: 4.54356  Sterimol/L: 13.0396 
 
 Surface and Volume Properties
  Accessible surface: 430.92  Positive charged surface: 291.957  Negative charged surface: 138.964  Volume: 205.75
  Hydrophobic surface: 238.175  Hydrophilic surface: 192.745
 
 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.