MMsINC Database Search


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MMsINC code: MMs02621306

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

OC=1N2CCc3c2c(ccc3)C(=O)C=1C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C18H15N3O3/c1-10-5-6-13(19-9-10)20-17(23)14-16(22)12-4-2-3-11-7-8-21(15(11)12)18(14)24/h2-6,9,24H,7-8H2,1H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5125 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.40538	SlogP: 2.35709	Reactive groups: 1

Topological Properties
Globularity: 0.0289822	Sterimol/B1: 3.14379	Sterimol/B2: 3.23418	Sterimol/B3: 4.36629
Sterimol/B4: 4.95092	Sterimol/L: 17.3193

Surface and Volume Properties
Accessible surface: 546.739	Positive charged surface: 345.969	Negative charged surface: 200.77	Volume: 290.625
Hydrophobic surface: 410.921	Hydrophilic surface: 135.818

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.