MMsINC Database Search


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MMsINC code: MMs00122791

Type: Ionized
Formula: C₁₄H₁₀N₃O₃-

SMILES:

O=C(N\N=C\c1ccccc1C(=O)[O-])c1ccncc1

InChI:

InChI=1/C14H11N3O3/c18-13(10-5-7-15-8-6-10)17-16-9-11-3-1-2-4-12(11)14(19)20/h1-9H,(H,17,18)(H,19,20)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.981 kcal/mol

Physical Properties
Molecular Weight: 268.252 g/mol	logS: -2.50986	SlogP: 0.209	Reactive groups: 0

Topological Properties
Globularity: 0.0119577	Sterimol/B1: 2.37045	Sterimol/B2: 2.53981	Sterimol/B3: 3.15833
Sterimol/B4: 6.62824	Sterimol/L: 15.8443

Surface and Volume Properties
Accessible surface: 497.947	Positive charged surface: 275.556	Negative charged surface: 222.391	Volume: 245.125
Hydrophobic surface: 322.45	Hydrophilic surface: 175.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00122790
ASINEX-ZINC00351632