MMsINC Database Search


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MMsINC code: MMs02543903

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])\C=C\c1n2c(nc1-c1ccc(cc1)C)C=C(C=C2)C

InChI:

InChI=1/C18H16N2O2/c1-12-3-5-14(6-4-12)18-15(7-8-17(21)22)20-10-9-13(2)11-16(20)19-18/h3-11H,1-2H3,(H,21,22)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5854 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.70381	SlogP: 2.50922	Reactive groups: 0

Topological Properties
Globularity: 0.0391161	Sterimol/B1: 2.90462	Sterimol/B2: 2.92897	Sterimol/B3: 3.42167
Sterimol/B4: 7.94507	Sterimol/L: 15.6179

Surface and Volume Properties
Accessible surface: 550.971	Positive charged surface: 290.582	Negative charged surface: 260.39	Volume: 287.625
Hydrophobic surface: 433.947	Hydrophilic surface: 117.024

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02543902
OAKWOOD-ZINC02510932