MMsINC Database Search


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MMsINC code: MMs01371246

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(CC)c1ccccc1NC(=O)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C16H15N3O2/c1-2-21-15-6-4-3-5-13(15)19-16(20)11-7-8-12-14(9-11)18-10-17-12/h3-10H,2H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.963 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.15216	SlogP: 3.2139	Reactive groups: 0

Topological Properties
Globularity: 0.0164679	Sterimol/B1: 2.02411	Sterimol/B2: 2.36234	Sterimol/B3: 2.96745
Sterimol/B4: 8.87744	Sterimol/L: 15.6502

Surface and Volume Properties
Accessible surface: 526.374	Positive charged surface: 342.998	Negative charged surface: 183.376	Volume: 268.75
Hydrophobic surface: 411.459	Hydrophilic surface: 114.915

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.