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CHEMBRIDGE-ZINC00853359

 MMsINC code: MMs00644800
Type: Neutral
Formula: C18H19N6S+
SMILES:   s1cc(nc1Nc1ccc(N(C)C)cc1)-c1n2C=CC=Nc2[nH+]c1C
InChI:   InChI=1/C18H18N6S/c1-12-16(24-10-4-9-19-17(24)20-12)15-11-25-18(22-15)21-13-5-7-14(8-6-13)23(2)3/h4-11H,1-3H3,(H,21,22)/p+1

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Potential Energy
Epot(MMFF94)=40.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.458 g/mol  logS: -4.73518  SlogP: 3.73032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450706  Sterimol/B1: 2.25878  Sterimol/B2: 2.92049  Sterimol/B3: 4.57987
  Sterimol/B4: 7.65637  Sterimol/L: 19.6864 
 
 Surface and Volume Properties
  Accessible surface: 615.425  Positive charged surface: 445.165  Negative charged surface: 170.26  Volume: 335.5
  Hydrophobic surface: 479.816  Hydrophilic surface: 135.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00644801
CHEMBRIDGE-ZINC00853359