MMsINC Database Search


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MMsINC code: MMs00616150

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O=C\1N(NC(=O)/C/1=C\c1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C18H15N3O3/c1-12(22)19-14-9-7-13(8-10-14)11-16-17(23)20-21(18(16)24)15-5-3-2-4-6-15/h2-11H,1H3,(H,19,22)(H,20,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.332 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.40707	SlogP: 2.1064	Reactive groups: 0

Topological Properties
Globularity: 0.0125002	Sterimol/B1: 2.57713	Sterimol/B2: 2.9597	Sterimol/B3: 3.26592
Sterimol/B4: 4.5779	Sterimol/L: 19.8104

Surface and Volume Properties
Accessible surface: 560.96	Positive charged surface: 313.839	Negative charged surface: 247.121	Volume: 297.5
Hydrophobic surface: 421.988	Hydrophilic surface: 138.972

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.