MMsINC Database Search


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MMsINC code: MMs02586445

Type: Ionized
Formula: C₂₀H₁₃N₂O₃-

SMILES:

Oc1cc(Nc2c3c(ncc2C(=O)[O-])c2c(cc3)cccc2)ccc1

InChI:

InChI=1/C20H14N2O3/c23-14-6-3-5-13(10-14)22-19-16-9-8-12-4-1-2-7-15(12)18(16)21-11-17(19)20(24)25/h1-11,23H,(H,21,22)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1337 kcal/mol

Physical Properties
Molecular Weight: 329.335 g/mol	logS: -5.33952	SlogP: 3.2007	Reactive groups: 0

Topological Properties
Globularity: 0.0532486	Sterimol/B1: 2.68476	Sterimol/B2: 2.93049	Sterimol/B3: 3.87498
Sterimol/B4: 8.70434	Sterimol/L: 15.4408

Surface and Volume Properties
Accessible surface: 541.015	Positive charged surface: 286.029	Negative charged surface: 242.752	Volume: 303.5
Hydrophobic surface: 396.991	Hydrophilic surface: 144.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02586444
OTAVA-ZINC05009312