MMsINC Database Search


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MMsINC code: MMs00305657

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(Nc1nccc(c1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H15N3O2/c1-10-7-8-16-14(9-10)18-15(20)12-3-5-13(6-4-12)17-11(2)19/h3-9H,1-2H3,(H,17,19)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5773 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.09136	SlogP: 2.60072	Reactive groups: 0

Topological Properties
Globularity: 0.00850128	Sterimol/B1: 2.40566	Sterimol/B2: 2.56699	Sterimol/B3: 2.57474
Sterimol/B4: 5.85302	Sterimol/L: 17.9799

Surface and Volume Properties
Accessible surface: 523.224	Positive charged surface: 325.515	Negative charged surface: 197.709	Volume: 261.25
Hydrophobic surface: 417.286	Hydrophilic surface: 105.938

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.