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ENAMINE-ZINC03263989

 MMsINC code: MMs01338436
Type: Neutral
Formula: C12H19N5OS
SMILES:   S=C(NCCOC)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C12H19N5OS/c1-18-10-5-15-12(19)17-8-6-16(7-9-17)11-13-3-2-4-14-11/h2-4H,5-10H2,1H3,(H,15,19)

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Potential Energy
Epot(MMFF94)=85.0471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.384 g/mol  logS: -2.46975  SlogP: 0.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452432  Sterimol/B1: 2.38281  Sterimol/B2: 3.01056  Sterimol/B3: 4.07507
  Sterimol/B4: 7.92928  Sterimol/L: 15.6845 
 
 Surface and Volume Properties
  Accessible surface: 537.513  Positive charged surface: 444.367  Negative charged surface: 93.1456  Volume: 270.125
  Hydrophobic surface: 431.515  Hydrophilic surface: 105.998
 
 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: no related molecules available.