MMsINC Database Search


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MMsINC code: MMs00480492

Type: Ionized
Formula: C₁₆H₁₄N₃O₂-

SMILES:

O=C([O-])c1c2[nH]c(nc2ccc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H15N3O2/c1-19(2)11-8-6-10(7-9-11)15-17-13-5-3-4-12(16(20)21)14(13)18-15/h3-9H,1-2H3,(H,17,18)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7887 kcal/mol

Physical Properties
Molecular Weight: 280.307 g/mol	logS: -4.6475	SlogP: 1.6594	Reactive groups: 0

Topological Properties
Globularity: 0.00524418	Sterimol/B1: 2.38021	Sterimol/B2: 2.39065	Sterimol/B3: 3.43142
Sterimol/B4: 5.90931	Sterimol/L: 16.1047

Surface and Volume Properties
Accessible surface: 513.077	Positive charged surface: 311.628	Negative charged surface: 201.449	Volume: 270
Hydrophobic surface: 404.382	Hydrophilic surface: 108.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00480491
AURORAFEINCHEMIE-ZINC06733632