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NCID-ZINC01663645

 MMsINC code: MMs02300019
Type: Neutral
Formula: C16H15N5OS
SMILES:   S(C)C=1N2N(C)C(=O)N=C2c2c([nH]c(-c3ccccc3)c2C)N=1
InChI:   InChI=1/C16H15N5OS/c1-9-11-13(17-12(9)10-7-5-4-6-8-10)18-16(23-3)21-14(11)19-15(22)20(21)2/h4-8,17H,1-3H3

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Potential Energy
Epot(MMFF94)=81.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.396 g/mol  logS: -4.9215  SlogP: 3.38322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288475  Sterimol/B1: 2.62268  Sterimol/B2: 3.11896  Sterimol/B3: 3.12019
  Sterimol/B4: 7.95849  Sterimol/L: 15.8111 
 
 Surface and Volume Properties
  Accessible surface: 538.898  Positive charged surface: 316.9  Negative charged surface: 221.997  Volume: 296.875
  Hydrophobic surface: 402.337  Hydrophilic surface: 136.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.