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PUBCHEM-ZINC02604794

 MMsINC code: MMs02905810
Type: Neutral
Formula: C9H14N4O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCCN(C)C
InChI:   InChI=1/C9H14N4O2S/c1-13(2)5-3-10-7(14)8(15)12-9-11-4-6-16-9/h4,6H,3,5H2,1-2H3,(H,10,14)(H,11,12,15)

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Potential Energy
Epot(MMFF94)=47.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.303 g/mol  logS: -1.1288  SlogP: -0.2406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208168  Sterimol/B1: 2.46473  Sterimol/B2: 2.54476  Sterimol/B3: 3.55801
  Sterimol/B4: 4.59395  Sterimol/L: 16.7406 
 
 Surface and Volume Properties
  Accessible surface: 467.946  Positive charged surface: 344.051  Negative charged surface: 123.895  Volume: 219.5
  Hydrophobic surface: 334.265  Hydrophilic surface: 133.681
 
 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


MMs02905811
PUBCHEM-ZINC02604794