MMsINC Database Search


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MMsINC code: MMs00524531

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-13(14-7-3-2-4-8-14)20-17(22)11-21-12-19-16-10-6-5-9-15(16)18(21)23/h2-10,12-13H,11H2,1H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0282 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.24942	SlogP: 2.7751	Reactive groups: 0

Topological Properties
Globularity: 0.0658701	Sterimol/B1: 2.33873	Sterimol/B2: 2.37246	Sterimol/B3: 5.1274
Sterimol/B4: 5.98209	Sterimol/L: 17.8907

Surface and Volume Properties
Accessible surface: 566.999	Positive charged surface: 335.98	Negative charged surface: 231.019	Volume: 297.375
Hydrophobic surface: 446.573	Hydrophilic surface: 120.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.