MMsINC Database Search


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MMsINC code: MMs01229122

Type: Ionized
Formula: C₂₀H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1nc2c(n1-c1ccccc1)cccc2

InChI:

InChI=1/C20H14N2O2/c23-20(24)15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-13H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1844 kcal/mol

Physical Properties
Molecular Weight: 313.336 g/mol	logS: -6.43796	SlogP: 3.056	Reactive groups: 0

Topological Properties
Globularity: 0.0718882	Sterimol/B1: 2.54215	Sterimol/B2: 2.8591	Sterimol/B3: 3.74722
Sterimol/B4: 9.47595	Sterimol/L: 15.3166

Surface and Volume Properties
Accessible surface: 541.905	Positive charged surface: 264.912	Negative charged surface: 276.993	Volume: 302.5
Hydrophobic surface: 431.057	Hydrophilic surface: 110.848

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:

MMs01229121
ENAMINE-ZINC00367004