MMsINC Database Search


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MMsINC code: MMs01724809

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O1c2c(cc(cc2)C(C(=O)[O-])C)Cc2cccnc12

InChI:

InChI=1/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9451 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.28297	SlogP: 1.63147	Reactive groups: 0

Topological Properties
Globularity: 0.0520574	Sterimol/B1: 2.27979	Sterimol/B2: 3.36834	Sterimol/B3: 4.86735
Sterimol/B4: 5.4011	Sterimol/L: 14.5731

Surface and Volume Properties
Accessible surface: 464.972	Positive charged surface: 272.341	Negative charged surface: 192.631	Volume: 238.75
Hydrophobic surface: 334.605	Hydrophilic surface: 130.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01724808
FDA-ZINC00000654