MMsINC Database Search


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MMsINC code: MMs02797288

Type: Ionized
Formula: C₁₆H₁₁N₂O₂-

SMILES:

O=C([O-])c1cccnc1Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H12N2O2/c19-16(20)13-8-4-10-17-15(13)18-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9984 kcal/mol

Physical Properties
Molecular Weight: 263.276 g/mol	logS: -4.16605	SlogP: 2.3419	Reactive groups: 0

Topological Properties
Globularity: 0.0126108	Sterimol/B1: 2.29264	Sterimol/B2: 2.79387	Sterimol/B3: 3.71896
Sterimol/B4: 6.54165	Sterimol/L: 14.0693

Surface and Volume Properties
Accessible surface: 470.066	Positive charged surface: 246.935	Negative charged surface: 212.505	Volume: 249.875
Hydrophobic surface: 382.635	Hydrophilic surface: 87.431

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:

MMs02797287
PUBCHEM-ZINC01329543