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ENAMINE-ZINC03200000

 MMsINC code: MMs01303997
Type: Neutral
Formula: C10H16N4OS
SMILES:   s1ccnc1NC(=O)CN1CCN(CC1)C
InChI:   InChI=1/C10H16N4OS/c1-13-3-5-14(6-4-13)8-9(15)12-10-11-2-7-16-10/h2,7H,3-6,8H2,1H3,(H,11,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.331 g/mol  logS: -1.00296  SlogP: 0.329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383706  Sterimol/B1: 2.6999  Sterimol/B2: 3.10404  Sterimol/B3: 3.27916
  Sterimol/B4: 4.96  Sterimol/L: 15.6467 
 
 Surface and Volume Properties
  Accessible surface: 459.853  Positive charged surface: 367.048  Negative charged surface: 92.8048  Volume: 225.875
  Hydrophobic surface: 385.902  Hydrophilic surface: 73.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01303998
ENAMINE-ZINC03200000