MMsINC Database Search


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MMsINC code: MMs02229620

Type: Ionized
Formula: C₁₅H₁₀ClN₂O₂-

SMILES:

Clc1ccc(cc1)Cn1nc(c2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C15H11ClN2O2/c16-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(17-18)15(19)20/h1-8H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2032 kcal/mol

Physical Properties
Molecular Weight: 285.71 g/mol	logS: -4.44657	SlogP: 2.3679	Reactive groups: 0

Topological Properties
Globularity: 0.139125	Sterimol/B1: 3.21998	Sterimol/B2: 3.43492	Sterimol/B3: 4.63973
Sterimol/B4: 7.6158	Sterimol/L: 13.3368

Surface and Volume Properties
Accessible surface: 485.567	Positive charged surface: 205.456	Negative charged surface: 274.289	Volume: 252.375
Hydrophobic surface: 379.096	Hydrophilic surface: 106.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02229619
NCID-ZINC01568902