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MMsINC code: MMs00480633

Type: Ionized
Formula: C₁₄H₉N₂O₃-

SMILES:

Oc1ccc(cc1)-c1[nH]c2c(n1)cccc2C(=O)[O-]

InChI:

InChI=1/C14H10N2O3/c17-9-6-4-8(5-7-9)13-15-11-3-1-2-10(14(18)19)12(11)16-13/h1-7,17H,(H,15,16)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3557 kcal/mol

Physical Properties
Molecular Weight: 253.237 g/mol	logS: -4.35814	SlogP: 1.299	Reactive groups: 0

Topological Properties
Globularity: 2.06293e-08	Sterimol/B1: 2.09737	Sterimol/B2: 2.098	Sterimol/B3: 3.18977
Sterimol/B4: 6.15074	Sterimol/L: 14.3975

Surface and Volume Properties
Accessible surface: 449.866	Positive charged surface: 221.589	Negative charged surface: 228.278	Volume: 228.25
Hydrophobic surface: 294.324	Hydrophilic surface: 155.542

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs00480632
AURORAFEINCHEMIE-ZINC06740850