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NANOSIN-ZINC04637530

 MMsINC code: MMs02208226
Type: Tautomer
Formula: C14H11N3O2
SMILES:   O=C1N(CN2C=CC=CC2=N)C(=O)c2c1cccc2
InChI:   InChI=1/C14H11N3O2/c15-12-7-3-4-8-16(12)9-17-13(18)10-5-1-2-6-11(10)14(17)19/h1-8,15H,9H2/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -2.8348  SlogP: 1.60287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121214  Sterimol/B1: 2.84356  Sterimol/B2: 3.55553  Sterimol/B3: 4.6107
  Sterimol/B4: 4.78374  Sterimol/L: 13.035 
 
 Surface and Volume Properties
  Accessible surface: 454.963  Positive charged surface: 253.122  Negative charged surface: 201.841  Volume: 232.875
  Hydrophobic surface: 339.679  Hydrophilic surface: 115.284
 
 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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Parent related molecule:


MMs02208225
NANOSIN-ZINC04637530