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IFLAB-ZINC04306860

 MMsINC code: MMs02038711
Type: Neutral
Formula: C11H15N5S
SMILES:   S=C(N\N=C/c1ccc(cc1)\C=N\N(C)C)N
InChI:   InChI=1/C11H15N5S/c1-16(2)14-8-10-5-3-9(4-6-10)7-13-15-11(12)17/h3-8H,1-2H3,(H3,12,15,17)/b13-7-,14-8+

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Potential Energy
Epot(MMFF94)=89.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.342 g/mol  logS: -2.44471  SlogP: 0.7492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160449  Sterimol/B1: 2.34157  Sterimol/B2: 3.41595  Sterimol/B3: 3.73426
  Sterimol/B4: 6.17486  Sterimol/L: 16.1462 
 
 Surface and Volume Properties
  Accessible surface: 508.301  Positive charged surface: 347.806  Negative charged surface: 160.496  Volume: 242.5
  Hydrophobic surface: 300.402  Hydrophilic surface: 207.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.