MMsINC Database Search


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MMsINC code: MMs01050757

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C1N(Cc2c1cccc2)CC(=O)Nc1nc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.277 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.91036	SlogP: 2.25092	Reactive groups: 0

Topological Properties
Globularity: 0.0691495	Sterimol/B1: 2.02682	Sterimol/B2: 3.70753	Sterimol/B3: 4.18617
Sterimol/B4: 7.07048	Sterimol/L: 15.8789

Surface and Volume Properties
Accessible surface: 530.328	Positive charged surface: 333.004	Negative charged surface: 197.324	Volume: 268.875
Hydrophobic surface: 428.597	Hydrophilic surface: 101.731

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.