MMsINC Database Search


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MMsINC code: MMs00124225

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

OC(=O)c1ccc(cc1)-c1[nH]c2cc(N)ccc2n1

InChI:

InChI=1/C14H11N3O2/c15-10-5-6-11-12(7-10)17-13(16-11)8-1-3-9(4-2-8)14(18)19/h1-7H,15H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7415 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -4.18052	SlogP: 2.5103	Reactive groups: 0

Topological Properties
Globularity: 3.20935e-07	Sterimol/B1: 2.0972	Sterimol/B2: 2.09978	Sterimol/B3: 2.91069
Sterimol/B4: 5.00175	Sterimol/L: 16.5241

Surface and Volume Properties
Accessible surface: 463.752	Positive charged surface: 270.051	Negative charged surface: 193.7	Volume: 233
Hydrophobic surface: 272.855	Hydrophilic surface: 190.897

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00124226
ASINEX-ZINC00361002