MMsINC Database Search


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MMsINC code: MMs01741798

Type: Ionized
Formula: C₁₇H₁₂N₃O₃-

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)\C=C/C(=O)[O-]

InChI:

InChI=1/C17H13N3O3/c21-16(7-8-17(22)23)18-13-5-3-4-12(10-13)14-11-20-9-2-1-6-15(20)19-14/h1-11H,(H,18,21)(H,22,23)/p-1/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2604 kcal/mol

Physical Properties
Molecular Weight: 306.301 g/mol	logS: -3.9751	SlogP: 1.2922	Reactive groups: 0

Topological Properties
Globularity: 0.00210211	Sterimol/B1: 2.24986	Sterimol/B2: 2.47596	Sterimol/B3: 2.7733
Sterimol/B4: 7.41418	Sterimol/L: 17.9754

Surface and Volume Properties
Accessible surface: 533.874	Positive charged surface: 260.019	Negative charged surface: 273.855	Volume: 281.5
Hydrophobic surface: 372	Hydrophilic surface: 161.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01741796
IBS-ZINC00502299