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CHEMDIV-ZINC06750292

MMsINC code: MMs01013075

Type: Ionized
Formula: C14H10N3O2-
SMILES:   O=C([O-])c1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C14H11N3O2/c1-9-16-12-3-2-8-15-13(12)17(9)11-6-4-10(5-7-11)14(18)19/h2-8H,1H3,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.253 g/mol  logS: -3.72351  SlogP: 1.09242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312368  Sterimol/B1: 2.18509  Sterimol/B2: 2.22133  Sterimol/B3: 3.08147
  Sterimol/B4: 7.86151  Sterimol/L: 14.1016 
 
 Surface and Volume Properties
  Accessible surface: 450.305  Positive charged surface: 242.241  Negative charged surface: 208.064  Volume: 234.125
  Hydrophobic surface: 330.953  Hydrophilic surface: 119.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01013074
CHEMDIV-ZINC06750292