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CHEMBRIDGE-ZINC04701007

 MMsINC code: MMs00778005
Type: Neutral
Formula: C11H18N4OS
SMILES:   s1ccnc1NC(=O)CCN1CCN(CC1)C
InChI:   InChI=1/C11H18N4OS/c1-14-5-7-15(8-6-14)4-2-10(16)13-11-12-3-9-17-11/h3,9H,2,4-8H2,1H3,(H,12,13,16)

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Potential Energy
Epot(MMFF94)=53.2944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.358 g/mol  logS: -0.88488  SlogP: 0.7191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282344  Sterimol/B1: 3.00131  Sterimol/B2: 3.01498  Sterimol/B3: 3.12056
  Sterimol/B4: 4.2918  Sterimol/L: 17.0048 
 
 Surface and Volume Properties
  Accessible surface: 488.861  Positive charged surface: 390.192  Negative charged surface: 98.6694  Volume: 240.875
  Hydrophobic surface: 409.387  Hydrophilic surface: 79.474
 
 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


MMs00778006
CHEMBRIDGE-ZINC04701007