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COMGENEX-ZINC04572954

 MMsINC code: MMs01148006
Type: Neutral
Formula: C11H20N4OS
SMILES:   s1cc(nc1NC(=O)CNCCCN(C)C)C
InChI:   InChI=1/C11H20N4OS/c1-9-8-17-11(13-9)14-10(16)7-12-5-4-6-15(2)3/h8,12H,4-7H2,1-3H3,(H,13,14,16)

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Potential Energy
Epot(MMFF94)=45.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.374 g/mol  logS: -1.23833  SlogP: 0.93132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169993  Sterimol/B1: 2.91043  Sterimol/B2: 2.94316  Sterimol/B3: 3.07628
  Sterimol/B4: 3.95577  Sterimol/L: 18.9902 
 
 Surface and Volume Properties
  Accessible surface: 538.305  Positive charged surface: 412.676  Negative charged surface: 125.628  Volume: 253.625
  Hydrophobic surface: 439.714  Hydrophilic surface: 98.591
 
 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


MMs01148007
COMGENEX-ZINC04572954