MMsINC Database Search


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MMsINC code: MMs01937620

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H15N3O2/c1-21-13-6-5-11-8-15(19-14(11)9-13)16(20)18-10-12-4-2-3-7-17-12/h2-9,19H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5404 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.68689	SlogP: 2.7679	Reactive groups: 0

Topological Properties
Globularity: 0.0307299	Sterimol/B1: 2.4653	Sterimol/B2: 3.40704	Sterimol/B3: 3.8137
Sterimol/B4: 6.42295	Sterimol/L: 16.9624

Surface and Volume Properties
Accessible surface: 543.038	Positive charged surface: 350.782	Negative charged surface: 186.561	Volume: 271.625
Hydrophobic surface: 443.982	Hydrophilic surface: 99.056

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.