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IBS-ZINC00205946

 MMsINC code: MMs01732532
Type: Neutral
Formula: C12H19N6S+
SMILES:   S=C(NCC)N1CC[NH+]=C1Nc1nc(cc(n1)C)C
InChI:   InChI=1/C12H18N6S/c1-4-13-12(19)18-6-5-14-11(18)17-10-15-8(2)7-9(3)16-10/h7H,4-6H2,1-3H3,(H,13,19)(H,14,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=-80.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.392 g/mol  logS: -3.4635  SlogP: -0.84806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158641  Sterimol/B1: 2.37796  Sterimol/B2: 2.3874  Sterimol/B3: 4.51201
  Sterimol/B4: 5.50973  Sterimol/L: 15.8337 
 
 Surface and Volume Properties
  Accessible surface: 541.867  Positive charged surface: 391.095  Negative charged surface: 150.772  Volume: 272.875
  Hydrophobic surface: 406.823  Hydrophilic surface: 135.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01732533
IBS-ZINC00205946