MMsINC Database Search


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MMsINC code: MMs02547300

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC(=O)\C=C\c1n2c(nc1-c1ccccc1)C=C(C=C2)C

InChI:

InChI=1/C17H14N2O2/c1-12-9-10-19-14(7-8-16(20)21)17(18-15(19)11-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6548 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.96944	SlogP: 3.5355	Reactive groups: 0

Topological Properties
Globularity: 0.0444947	Sterimol/B1: 3.00518	Sterimol/B2: 3.16167	Sterimol/B3: 4.39068
Sterimol/B4: 6.31268	Sterimol/L: 14.638

Surface and Volume Properties
Accessible surface: 512.239	Positive charged surface: 281.904	Negative charged surface: 230.335	Volume: 270.25
Hydrophobic surface: 404.304	Hydrophilic surface: 107.935

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02547301
OAKWOOD-ZINC02599588