MMsINC Database Search


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MMsINC code: MMs01621202

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H15N3O2/c1-12(22)19-14-7-9-15(10-8-14)20-18(23)17-11-6-13-4-2-3-5-16(13)21-17/h2-11H,1H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5462 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.30578	SlogP: 3.4455	Reactive groups: 0

Topological Properties
Globularity: 0.0128065	Sterimol/B1: 2.69054	Sterimol/B2: 3.16839	Sterimol/B3: 4.15703
Sterimol/B4: 4.29993	Sterimol/L: 19.2471

Surface and Volume Properties
Accessible surface: 557.844	Positive charged surface: 319.427	Negative charged surface: 233.283	Volume: 289.75
Hydrophobic surface: 441.217	Hydrophilic surface: 116.627

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.