MMsINC Database Search


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MMsINC code: MMs00128355

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(CCC(=O)Nc2ncccc2)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4842 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -2.8662	SlogP: 1.7064	Reactive groups: 0

Topological Properties
Globularity: 0.0500854	Sterimol/B1: 2.57126	Sterimol/B2: 3.44629	Sterimol/B3: 3.67641
Sterimol/B4: 4.55359	Sterimol/L: 18.0097

Surface and Volume Properties
Accessible surface: 529.236	Positive charged surface: 314.578	Negative charged surface: 214.658	Volume: 271.75
Hydrophobic surface: 395.205	Hydrophilic surface: 134.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.