MMsINC Database Search


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MMsINC code: MMs00597347

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)Nc2ccccc2)cc1)C

InChI:

InChI=1/C15H15N3O2/c1-11(19)16-13-7-9-14(10-8-13)18-15(20)17-12-5-3-2-4-6-12/h2-10H,1H3,(H,16,19)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8093 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.4615	SlogP: 3.289	Reactive groups: 0

Topological Properties
Globularity: 0.0270028	Sterimol/B1: 2.62144	Sterimol/B2: 2.70568	Sterimol/B3: 3.10372
Sterimol/B4: 6.08809	Sterimol/L: 17.0291

Surface and Volume Properties
Accessible surface: 514.44	Positive charged surface: 309.117	Negative charged surface: 205.323	Volume: 259.25
Hydrophobic surface: 404.559	Hydrophilic surface: 109.881

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