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CHEMBRIDGE-ZINC00534002

 MMsINC code: MMs00631445
Type: Neutral
Formula: C11H17N6S+
SMILES:   S=C(NC)N1CC[NH+]=C1Nc1nc(cc(n1)C)C
InChI:   InChI=1/C11H16N6S/c1-7-6-8(2)15-9(14-7)16-10-13-4-5-17(10)11(18)12-3/h6H,4-5H2,1-3H3,(H,12,18)(H,13,14,15,16)/p+1

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Potential Energy
Epot(MMFF94)=-80.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.365 g/mol  logS: -3.13629  SlogP: -1.23816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177056  Sterimol/B1: 2.38163  Sterimol/B2: 2.38265  Sterimol/B3: 2.48451
  Sterimol/B4: 7.34632  Sterimol/L: 14.58 
 
 Surface and Volume Properties
  Accessible surface: 510.354  Positive charged surface: 378.085  Negative charged surface: 132.27  Volume: 254.625
  Hydrophobic surface: 387.451  Hydrophilic surface: 122.903
 
 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


MMs00631446
CHEMBRIDGE-ZINC00534002