MMsINC Database Search


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MMsINC code: MMs00256075

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(Nc1cc(ccc1)C)C(=O)NCc1cccnc1

InChI:

InChI=1/C15H15N3O2/c1-11-4-2-6-13(8-11)18-15(20)14(19)17-10-12-5-3-7-16-9-12/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)=68.0492 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.74322	SlogP: 1.91132	Reactive groups: 0

Topological Properties
Globularity: 0.0419326	Sterimol/B1: 3.12197	Sterimol/B2: 3.17748	Sterimol/B3: 4.25472
Sterimol/B4: 5.28609	Sterimol/L: 17.4122

Surface and Volume Properties
Accessible surface: 523.113	Positive charged surface: 338.995	Negative charged surface: 184.118	Volume: 260.5
Hydrophobic surface: 404.085	Hydrophilic surface: 119.028

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.