MMsINC Database Search


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MMsINC code: MMs00334194

Type: Ionized
Formula: C₁₇H₁₀N₃O₃-

SMILES:

o1c2c(ncnc2Nc2cc(ccc2)C(=O)[O-])c2c1cccc2

InChI:

InChI=1/C17H11N3O3/c21-17(22)10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)23-15/h1-9H,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8787 kcal/mol

Physical Properties
Molecular Weight: 304.285 g/mol	logS: -5.70998	SlogP: 2.4831	Reactive groups: 0

Topological Properties
Globularity: 2.25407e-07	Sterimol/B1: 2.0972	Sterimol/B2: 2.10102	Sterimol/B3: 4.6394
Sterimol/B4: 5.10415	Sterimol/L: 16.9769

Surface and Volume Properties
Accessible surface: 522.891	Positive charged surface: 279.599	Negative charged surface: 238.373	Volume: 273.125
Hydrophobic surface: 346.404	Hydrophilic surface: 176.487

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:

MMs00334193
ASINEX-ZINC04413332