MMsINC Database Search


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MMsINC code: MMs00203143

Type: Ionized
Formula: C₁₆H₁₂N₃O₃-

SMILES:

O=C([O-])c1ccc(NC(=O)Cn2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C16H13N3O3/c20-15(18-12-7-5-11(6-8-12)16(21)22)9-19-10-17-13-3-1-2-4-14(13)19/h1-8,10H,9H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6161 kcal/mol

Physical Properties
Molecular Weight: 294.29 g/mol	logS: -3.92487	SlogP: 1.3049	Reactive groups: 0

Topological Properties
Globularity: 0.0994473	Sterimol/B1: 2.46618	Sterimol/B2: 3.44326	Sterimol/B3: 4.22263
Sterimol/B4: 6.97922	Sterimol/L: 15.7912

Surface and Volume Properties
Accessible surface: 513.577	Positive charged surface: 265.483	Negative charged surface: 248.094	Volume: 270
Hydrophobic surface: 358.049	Hydrophilic surface: 155.528

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

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Parent related molecule:

MMs00203142
ASINEX-ZINC00874367