MMsINC Database Search


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MMsINC code: MMs02856995

Type: Ionized
Formula: C₁₇H₁₅N₂O₂-

SMILES:

O=C([O-])C(CC)c1ccc(-n2nc3c(cccc3)c2)cc1

InChI:

InChI=1/C17H16N2O2/c1-2-15(17(20)21)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)18-19/h3-11,15H,2H2,1H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9225 kcal/mol

Physical Properties
Molecular Weight: 279.319 g/mol	logS: -4.39378	SlogP: 2.269	Reactive groups: 0

Topological Properties
Globularity: 0.0345693	Sterimol/B1: 2.38879	Sterimol/B2: 3.99934	Sterimol/B3: 4.12849
Sterimol/B4: 5.3223	Sterimol/L: 16.7699

Surface and Volume Properties
Accessible surface: 524.838	Positive charged surface: 265.094	Negative charged surface: 254.344	Volume: 274.875
Hydrophobic surface: 392.426	Hydrophilic surface: 132.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02856994
PUBCHEM-ZINC02021961