MMsINC Database Search


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MMsINC code: MMs02613803

Type: Ionized
Formula: C₁₆H₁₂N₃O₂-

SMILES:

O=C([O-])c1ccc(nc1)-c1cn(nc1)Cc1ccccc1

InChI:

InChI=1/C16H13N3O2/c20-16(21)13-6-7-15(17-8-13)14-9-18-19(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9944 kcal/mol

Physical Properties
Molecular Weight: 278.291 g/mol	logS: -2.84972	SlogP: 1.6233	Reactive groups: 0

Topological Properties
Globularity: 0.0795871	Sterimol/B1: 2.66447	Sterimol/B2: 3.11537	Sterimol/B3: 5.19751
Sterimol/B4: 6.00841	Sterimol/L: 15.7754

Surface and Volume Properties
Accessible surface: 518.506	Positive charged surface: 290.632	Negative charged surface: 227.874	Volume: 266.125
Hydrophobic surface: 373.441	Hydrophilic surface: 145.065

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

search links for this molecule:

Parent related molecule:

MMs02613802
PEAKDALE-ZINC01504725