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PUBCHEM-ZINC06437027

 MMsINC code: MMs03727380
Type: Neutral
Formula: C11H15N5S
SMILES:   s1ccnc1-c1nc(ncc1)NCCN(C)C
InChI:   InChI=1/C11H15N5S/c1-16(2)7-5-14-11-13-4-3-9(15-11)10-12-6-8-17-10/h3-4,6,8H,5,7H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=29.6729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.342 g/mol  logS: -2.10792  SlogP: 1.5736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229056  Sterimol/B1: 2.37823  Sterimol/B2: 3.75429  Sterimol/B3: 4.31451
  Sterimol/B4: 5.13436  Sterimol/L: 16.9167 
 
 Surface and Volume Properties
  Accessible surface: 493.8  Positive charged surface: 380.745  Negative charged surface: 113.055  Volume: 240.375
  Hydrophobic surface: 409.66  Hydrophilic surface: 84.14
 
 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


MMs03727381
PUBCHEM-ZINC06437027