MMsINC Database Search


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MMsINC code: MMs02798788

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C(Nc1ccc(nc1)NC(=O)c1ccccc1)C1CC1

InChI:

InChI=1/C16H15N3O2/c20-15(12-6-7-12)18-13-8-9-14(17-10-13)19-16(21)11-4-2-1-3-5-11/h1-5,8-10,12H,6-7H2,(H,18,20)(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0488 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.91894	SlogP: 2.6824	Reactive groups: 0

Topological Properties
Globularity: 0.0105617	Sterimol/B1: 2.85862	Sterimol/B2: 3.22268	Sterimol/B3: 3.54373
Sterimol/B4: 4.22914	Sterimol/L: 18.774

Surface and Volume Properties
Accessible surface: 536.983	Positive charged surface: 327.536	Negative charged surface: 209.446	Volume: 269.875
Hydrophobic surface: 401.666	Hydrophilic surface: 135.317

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.