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MAYBRIDGE-ZINC00161024

 MMsINC code: MMs02144155
Type: Ionized
Formula: C18H13N4O-
SMILES:   O=C/1c2c(CC\C\1=C/c1ccc(cc1)-c1nnn[n-]1)cccc2
InChI:   InChI=1/C18H14N4O/c23-17-15(10-9-13-3-1-2-4-16(13)17)11-12-5-7-14(8-6-12)18-19-21-22-20-18/h1-8,11H,9-10H2,(H,19,20,21,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.329 g/mol  logS: -5.01297  SlogP: 2.70827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061702  Sterimol/B1: 3.20201  Sterimol/B2: 3.20588  Sterimol/B3: 3.29868
  Sterimol/B4: 6.62686  Sterimol/L: 16.5741 
 
 Surface and Volume Properties
  Accessible surface: 534.463  Positive charged surface: 258.769  Negative charged surface: 275.694  Volume: 287.25
  Hydrophobic surface: 392.05  Hydrophilic surface: 142.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02144154
MAYBRIDGE-ZINC00161024