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MMsINC code: MMs02667627

Type: Ionized
Formula: C₁₇H₁₂N₃O₃-

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)\C=C\C(=O)[O-]

InChI:

InChI=1/C17H13N3O3/c21-16(8-9-17(22)23)18-13-6-4-12(5-7-13)14-11-20-10-2-1-3-15(20)19-14/h1-11H,(H,18,21)(H,22,23)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3059 kcal/mol

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

Topological Properties
Globularity: 7.07776e-07	Sterimol/B1: 2.10078	Sterimol/B2: 2.1013	Sterimol/B3: 3.11111
Sterimol/B4: 5.11168	Sterimol/L: 20.228

Surface and Volume Properties
Accessible surface: 558.881	Positive charged surface: 263.117	Negative charged surface: 295.765	Volume: 286.375
Hydrophobic surface: 368.744	Hydrophilic surface: 190.137

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:

MMs02667626
PUBCHEM-ZINC00380513