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NANOSIN-ZINC04762897

 MMsINC code: MMs02212483
Type: Neutral
Formula: C16H15N5O3
SMILES:   Oc1cc(O)ccc1/C(=N\NC(=O)Cn1nnc2c1cccc2)/C
InChI:   InChI=1/C16H15N5O3/c1-10(12-7-6-11(22)8-15(12)23)17-19-16(24)9-21-14-5-3-2-4-13(14)18-20-21/h2-8,22-23H,9H2,1H3,(H,19,24)/b17-10+

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Potential Energy
Epot(MMFF94)=102.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.328 g/mol  logS: -2.81264  SlogP: 1.6493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570634  Sterimol/B1: 2.05995  Sterimol/B2: 3.91154  Sterimol/B3: 4.62912
  Sterimol/B4: 6.97219  Sterimol/L: 17.3103 
 
 Surface and Volume Properties
  Accessible surface: 569.142  Positive charged surface: 318.652  Negative charged surface: 250.49  Volume: 295.5
  Hydrophobic surface: 377.152  Hydrophilic surface: 191.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.