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CHEMDIV-ZINC06998175

 MMsINC code: MMs01068752
Type: Neutral
Formula: C16H13N5O2S
SMILES:   s1ccnc1NC(=O)CN1N=Cc2c([nH]c3c2cc(cc3)C)C1=O
InChI:   InChI=1/C16H13N5O2S/c1-9-2-3-12-10(6-9)11-7-18-21(15(23)14(11)19-12)8-13(22)20-16-17-4-5-24-16/h2-7,19H,8H2,1H3,(H,17,20,22)

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Potential Energy
Epot(MMFF94)=82.8311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.379 g/mol  logS: -4.1712  SlogP: 2.36122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732617  Sterimol/B1: 2.7174  Sterimol/B2: 3.48108  Sterimol/B3: 4.39213
  Sterimol/B4: 5.62153  Sterimol/L: 18.4948 
 
 Surface and Volume Properties
  Accessible surface: 570.836  Positive charged surface: 333.074  Negative charged surface: 232.134  Volume: 293.875
  Hydrophobic surface: 389.372  Hydrophilic surface: 181.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.