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PUBCHEM-ZINC05760653

 MMsINC code: MMs03374022
Type: Neutral
Formula: C10H18N6OS
SMILES:   S(C)c1nc(nc(n1)NC(C)C)N(N=O)C(C)C
InChI:   InChI=1/C10H18N6OS/c1-6(2)11-8-12-9(14-10(13-8)18-5)16(15-17)7(3)4/h6-7H,1-5H3,(H,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.361 g/mol  logS: -4.61193  SlogP: 2.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783303  Sterimol/B1: 2.38864  Sterimol/B2: 3.77557  Sterimol/B3: 4.8567
  Sterimol/B4: 6.41136  Sterimol/L: 13.8442 
 
 Surface and Volume Properties
  Accessible surface: 509.254  Positive charged surface: 303.3  Negative charged surface: 205.954  Volume: 253.25
  Hydrophobic surface: 318.221  Hydrophilic surface: 191.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.