MMsINC Database Search


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MMsINC code: MMs02797290

Type: Ionized
Formula: C₁₃H₁₁N₂O₂-

SMILES:

O=C([O-])c1cccnc1Nc1ccccc1C

InChI:

InChI=1/C13H12N2O2/c1-9-5-2-3-7-11(9)15-12-10(13(16)17)6-4-8-14-12/h2-8H,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3402 kcal/mol

Physical Properties
Molecular Weight: 227.243 g/mol	logS: -2.44864	SlogP: 1.49712	Reactive groups: 0

Topological Properties
Globularity: 0.00790018	Sterimol/B1: 2.36306	Sterimol/B2: 2.39378	Sterimol/B3: 2.65022
Sterimol/B4: 6.83694	Sterimol/L: 12.7705

Surface and Volume Properties
Accessible surface: 423.723	Positive charged surface: 242.465	Negative charged surface: 181.258	Volume: 217.375
Hydrophobic surface: 340.526	Hydrophilic surface: 83.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02797289
PUBCHEM-ZINC01329558