MMsINC Database Search


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MMsINC code: MMs00282020

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(Nc1ccccc1C)C(=O)NCc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4433 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.42977	SlogP: 1.91132	Reactive groups: 0

Topological Properties
Globularity: 0.044543	Sterimol/B1: 1.969	Sterimol/B2: 3.6135	Sterimol/B3: 3.81489
Sterimol/B4: 6.83051	Sterimol/L: 16.1069

Surface and Volume Properties
Accessible surface: 519.503	Positive charged surface: 337.889	Negative charged surface: 181.614	Volume: 261.875
Hydrophobic surface: 412.069	Hydrophilic surface: 107.434

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.