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AURORAFEINCHEMIE-ZINC06733604

 MMsINC code: MMs00480454
Type: Ionized
Formula: C17H14N3O2-
SMILES:   O=C([O-])c1c2nc(cnc2ccc1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H15N3O2/c1-20(2)12-8-6-11(7-9-12)15-10-18-14-5-3-4-13(17(21)22)16(14)19-15/h3-10H,1-2H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.318 g/mol  logS: -3.23652  SlogP: 1.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134967  Sterimol/B1: 2.74354  Sterimol/B2: 3.15766  Sterimol/B3: 3.65574
  Sterimol/B4: 5.86757  Sterimol/L: 16.6301 
 
 Surface and Volume Properties
  Accessible surface: 523.402  Positive charged surface: 329.167  Negative charged surface: 188.804  Volume: 280
  Hydrophobic surface: 403.366  Hydrophilic surface: 120.036
 
 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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Parent related molecule:


MMs00480453
AURORAFEINCHEMIE-ZINC06733604