MMsINC Database Search


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MMsINC code: MMs00405982

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1ccc(NC(=O)Cn2c3c(nc2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.417 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.7454	SlogP: 2.95	Reactive groups: 0

Topological Properties
Globularity: 0.0860605	Sterimol/B1: 3.47962	Sterimol/B2: 3.55884	Sterimol/B3: 4.30463
Sterimol/B4: 5.61766	Sterimol/L: 16.5001

Surface and Volume Properties
Accessible surface: 523.963	Positive charged surface: 349.828	Negative charged surface: 174.134	Volume: 271.375
Hydrophobic surface: 449.104	Hydrophilic surface: 74.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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.