MMsINC Database Search


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MMsINC code: MMs00274488

Type: Ionized
Formula: C₁₄H₁₀N₃O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1n(ncc1)C

InChI:

InChI=1/C14H11N3O2/c1-17-13(6-7-15-17)12-8-10(14(18)19)9-4-2-3-5-11(9)16-12/h2-8H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8739 kcal/mol

Physical Properties
Molecular Weight: 252.253 g/mol	logS: -2.8973	SlogP: 1.358	Reactive groups: 0

Topological Properties
Globularity: 0.025542	Sterimol/B1: 2.32519	Sterimol/B2: 2.42558	Sterimol/B3: 3.1033
Sterimol/B4: 7.73443	Sterimol/L: 13.4857

Surface and Volume Properties
Accessible surface: 446.252	Positive charged surface: 246.814	Negative charged surface: 193.943	Volume: 233.625
Hydrophobic surface: 322.804	Hydrophilic surface: 123.448

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00274487
ASINEX-ZINC02537759