MMsINC Database Search


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MMsINC code: MMs02699082

Type: Ionized
Formula: C₂₀H₁₅N₂O₂-

SMILES:

O=C([O-])c1ccccc1\N=C\c1ccccc1Nc1ccccc1

InChI:

InChI=1/C20H16N2O2/c23-20(24)17-11-5-7-13-19(17)21-14-15-8-4-6-12-18(15)22-16-9-2-1-3-10-16/h1-14,22H,(H,23,24)/p-1/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9606 kcal/mol

Physical Properties
Molecular Weight: 315.352 g/mol	logS: -5.15979	SlogP: 3.5443	Reactive groups: 0

Topological Properties
Globularity: 0.112961	Sterimol/B1: 2.68159	Sterimol/B2: 3.05111	Sterimol/B3: 4.99939
Sterimol/B4: 9.83942	Sterimol/L: 13.9999

Surface and Volume Properties
Accessible surface: 552.23	Positive charged surface: 289.828	Negative charged surface: 262.402	Volume: 309.75
Hydrophobic surface: 490.683	Hydrophilic surface: 61.547

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

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Parent related molecule:

MMs02699081
PUBCHEM-ZINC00517024