MMsINC Database Search


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MMsINC code: MMs02638876

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C17H15N3O3/c1-10-5-4-8-14(18-10)20-15(21)9-12-11-6-2-3-7-13(11)19-16(12)17(22)23/h2-8,19H,9H2,1H3,(H,22,23)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6233 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.19507	SlogP: 2.75069	Reactive groups: 0

Topological Properties
Globularity: 0.177751	Sterimol/B1: 2.04845	Sterimol/B2: 3.69348	Sterimol/B3: 6.39771
Sterimol/B4: 7.25373	Sterimol/L: 14.5759

Surface and Volume Properties
Accessible surface: 554.31	Positive charged surface: 331.878	Negative charged surface: 218.827	Volume: 283.625
Hydrophobic surface: 393.882	Hydrophilic surface: 160.428

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02638877
PUBCHEM-ZINC00201481