MMsINC Database Search


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MMsINC code: MMs00717364

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(Nc1ccc(cc1)CC)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H17N3O2/c1-2-12-5-7-14(8-6-12)19-16(21)15(20)18-11-13-4-3-9-17-10-13/h3-10H,2,11H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1755 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.25844	SlogP: 2.16527	Reactive groups: 0

Topological Properties
Globularity: 0.041223	Sterimol/B1: 2.41852	Sterimol/B2: 2.74941	Sterimol/B3: 4.48823
Sterimol/B4: 6.05009	Sterimol/L: 17.8644

Surface and Volume Properties
Accessible surface: 557.811	Positive charged surface: 368.946	Negative charged surface: 188.866	Volume: 278.75
Hydrophobic surface: 415.111	Hydrophilic surface: 142.7

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.