MMsINC Database Search


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MMsINC code: MMs02509606

Type: Ionized
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C([O-])CNc1c2c([n+](c3c1cccc3)C)cccc2

InChI:

InChI=1/C16H14N2O2/c1-18-13-8-4-2-6-11(13)16(17-10-15(19)20)12-7-3-5-9-14(12)18/h2-9H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.709 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.74247	SlogP: 1.3385	Reactive groups: 0

Topological Properties
Globularity: 0.0668627	Sterimol/B1: 2.50588	Sterimol/B2: 3.30726	Sterimol/B3: 6.08446
Sterimol/B4: 6.08637	Sterimol/L: 12.6598

Surface and Volume Properties
Accessible surface: 475.512	Positive charged surface: 274.041	Negative charged surface: 192.819	Volume: 255.5
Hydrophobic surface: 345.452	Hydrophilic surface: 130.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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:

MMs02509605
NCID-ZINC05884113