MMsINC Database Search


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MMsINC code: MMs02638889

Type: Ionized
Formula: C₁₇H₁₄N₃O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)NCc1ncccc1

InChI:

InChI=1/C17H15N3O3/c21-15(19-10-11-5-3-4-8-18-11)9-13-12-6-1-2-7-14(12)20-16(13)17(22)23/h1-8,20H,9-10H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9621 kcal/mol

Physical Properties
Molecular Weight: 308.317 g/mol	logS: -2.92783	SlogP: 1.05167	Reactive groups: 0

Topological Properties
Globularity: 0.0392645	Sterimol/B1: 2.52068	Sterimol/B2: 3.4608	Sterimol/B3: 3.51978
Sterimol/B4: 7.70994	Sterimol/L: 16.7482

Surface and Volume Properties
Accessible surface: 536.032	Positive charged surface: 309.128	Negative charged surface: 222.268	Volume: 284.875
Hydrophobic surface: 391.465	Hydrophilic surface: 144.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02638888
PUBCHEM-ZINC00201540