MMsINC Database Search


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MMsINC code: MMs01390082

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

Oc1cc(ccc1C(=O)N(CC=1NC(=O)c2c(N=1)cccc2)C)C

InChI:

InChI=1/C18H17N3O3/c1-11-7-8-13(15(22)9-11)18(24)21(2)10-16-19-14-6-4-3-5-12(14)17(23)20-16/h3-9,22H,10H2,1-2H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5153 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.1379	SlogP: 2.24622	Reactive groups: 0

Topological Properties
Globularity: 0.0804727	Sterimol/B1: 3.25674	Sterimol/B2: 3.89505	Sterimol/B3: 4.54531
Sterimol/B4: 6.35765	Sterimol/L: 15.7381

Surface and Volume Properties
Accessible surface: 553.091	Positive charged surface: 352.222	Negative charged surface: 200.869	Volume: 303.5
Hydrophobic surface: 409.026	Hydrophilic surface: 144.065

Pharmacophoric Properties
Hydrogen bond donors: 2	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.