MMsINC Database Search


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MMsINC code: MMs03347479

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccc1)CC=C

InChI:

InChI=1/C18H15N3O3/c1-2-11-21-13-8-4-3-7-12(13)16(22)15(18(21)24)17(23)20-14-9-5-6-10-19-14/h2-10,24H,1,11H2,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.216 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.55727	SlogP: 2.6786	Reactive groups: 1

Topological Properties
Globularity: 0.052423	Sterimol/B1: 2.097	Sterimol/B2: 2.82741	Sterimol/B3: 3.6557
Sterimol/B4: 9.15287	Sterimol/L: 16.3682

Surface and Volume Properties
Accessible surface: 557.139	Positive charged surface: 328.336	Negative charged surface: 228.803	Volume: 297.375
Hydrophobic surface: 380.457	Hydrophilic surface: 176.682

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.