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MMsINC code: MMs02265722

Type: Ionized
Formula: C₁₅H₁₀N₃O₃-

SMILES:

O=C(N)c1c2n(cc1-c1ccccc1)C(=CC=N2)C(=O)[O-]

InChI:

InChI=1/C15H11N3O3/c16-13(19)12-10(9-4-2-1-3-5-9)8-18-11(15(20)21)6-7-17-14(12)18/h1-8H,(H2,16,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.862 kcal/mol

Physical Properties
Molecular Weight: 280.263 g/mol	logS: -3.84521	SlogP: 0.5607	Reactive groups: 0

Topological Properties
Globularity: 0.0469573	Sterimol/B1: 2.95404	Sterimol/B2: 3.00187	Sterimol/B3: 4.67908
Sterimol/B4: 6.37188	Sterimol/L: 13.782

Surface and Volume Properties
Accessible surface: 479.343	Positive charged surface: 245.951	Negative charged surface: 233.392	Volume: 252
Hydrophobic surface: 257.999	Hydrophilic surface: 221.344

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

search links for this molecule:

Parent related molecule:

MMs02265721
NCID-ZINC01616167