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NANOSIN-ZINC04737529

 MMsINC code: MMs02209981
Type: Neutral
Formula: C17H15N5S
SMILES:   s1c2ncnc(N\N=C/c3c4c([nH]c3)cccc4)c2cc1CC
InChI:   InChI=1/C17H15N5S/c1-2-12-7-14-16(19-10-20-17(14)23-12)22-21-9-11-8-18-15-6-4-3-5-13(11)15/h3-10,18H,2H2,1H3,(H,19,20,22)/b21-9-

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Potential Energy
Epot(MMFF94)=89.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.408 g/mol  logS: -5.29102  SlogP: 4.18097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371869  Sterimol/B1: 2.11111  Sterimol/B2: 2.56739  Sterimol/B3: 4.13029
  Sterimol/B4: 9.26933  Sterimol/L: 15.5318 
 
 Surface and Volume Properties
  Accessible surface: 559.993  Positive charged surface: 328.569  Negative charged surface: 220.293  Volume: 300.5
  Hydrophobic surface: 376.112  Hydrophilic surface: 183.881
 
 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.