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PUBCHEM-ZINC05974872

 MMsINC code: MMs03470583
Type: Neutral
Formula: C16H15N7S2
SMILES:   s1c(ccc1CNc1[nH]c2c(n1)cccc2)-c1nc(sc1)N=C(N)N
InChI:   InChI=1/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)

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Potential Energy
Epot(MMFF94)=11.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.477 g/mol  logS: -5.96276  SlogP: 3.5313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029222  Sterimol/B1: 3.06246  Sterimol/B2: 3.42176  Sterimol/B3: 3.90103
  Sterimol/B4: 4.48012  Sterimol/L: 21.4752 
 
 Surface and Volume Properties
  Accessible surface: 642.006  Positive charged surface: 354.633  Negative charged surface: 287.373  Volume: 325.125
  Hydrophobic surface: 395.9  Hydrophilic surface: 246.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03470584
PUBCHEM-ZINC05974872