MMsINC Database Search


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MMsINC code: MMs02245300

Type: Ionized
Formula: C₁₉H₁₅N₂O₂-

SMILES:

O=C([O-])C(Nc1ncccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N2O2/c22-18(23)19(15-9-3-1-4-10-15,16-11-5-2-6-12-16)21-17-13-7-8-14-20-17/h1-14H,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.34 kcal/mol

Physical Properties
Molecular Weight: 303.341 g/mol	logS: -4.02655	SlogP: 2.4987	Reactive groups: 0

Topological Properties
Globularity: 0.183247	Sterimol/B1: 2.52016	Sterimol/B2: 3.39388	Sterimol/B3: 5.35534
Sterimol/B4: 9.19467	Sterimol/L: 14.122

Surface and Volume Properties
Accessible surface: 526.45	Positive charged surface: 289.132	Negative charged surface: 237.317	Volume: 299.5
Hydrophobic surface: 449.402	Hydrophilic surface: 77.048

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:

MMs02245299
NCID-ZINC01590336