MMsINC Database Search


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MMsINC code: MMs01370286

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)NCc1ccccc1

InChI:

InChI=1/C17H15N3O3/c21-15(18-10-12-6-2-1-3-7-12)11-20-17(23)14-9-5-4-8-13(14)16(22)19-20/h1-9H,10-11H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4789 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.77238	SlogP: 1.37	Reactive groups: 0

Topological Properties
Globularity: 0.0296729	Sterimol/B1: 3.12869	Sterimol/B2: 3.38432	Sterimol/B3: 3.91203
Sterimol/B4: 4.99766	Sterimol/L: 18.3654

Surface and Volume Properties
Accessible surface: 556.251	Positive charged surface: 315.48	Negative charged surface: 240.771	Volume: 287.875
Hydrophobic surface: 407.037	Hydrophilic surface: 149.214

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.