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CHEMBLOCK-ZINC00246682

 MMsINC code: MMs00503444
Type: Neutral
Formula: C18H15N5OS
SMILES:   s1cc(nc1Nc1cc(ccc1)C(=O)C)-c1n2C=CC=Nc2nc1C
InChI:   InChI=1/C18H15N5OS/c1-11-16(23-8-4-7-19-17(23)20-11)15-10-25-18(22-15)21-14-6-3-5-13(9-14)12(2)24/h3-10H,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=95.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.418 g/mol  logS: -5.14443  SlogP: 4.44782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493506  Sterimol/B1: 2.20531  Sterimol/B2: 2.30215  Sterimol/B3: 4.8174
  Sterimol/B4: 7.46528  Sterimol/L: 17.4975 
 
 Surface and Volume Properties
  Accessible surface: 581.733  Positive charged surface: 330.617  Negative charged surface: 251.116  Volume: 318.25
  Hydrophobic surface: 424.566  Hydrophilic surface: 157.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.