MMsINC Database Search


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MMsINC code: MMs02322369

Type: Ionized
Formula: C₁₅H₁₀Cl₂N₃O₂-

SMILES:

Clc1cc2nc([nH]c2cc1Cl)CNc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H11Cl2N3O2/c16-10-5-12-13(6-11(10)17)20-14(19-12)7-18-9-3-1-8(2-4-9)15(21)22/h1-6,18H,7H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.484 kcal/mol

Physical Properties
Molecular Weight: 335.17 g/mol	logS: -4.89919	SlogP: 3.1117	Reactive groups: 0

Topological Properties
Globularity: 0.0398957	Sterimol/B1: 2.42429	Sterimol/B2: 3.35512	Sterimol/B3: 3.79216
Sterimol/B4: 4.93944	Sterimol/L: 18.3336

Surface and Volume Properties
Accessible surface: 550.112	Positive charged surface: 227.202	Negative charged surface: 322.91	Volume: 281
Hydrophobic surface: 396.09	Hydrophilic surface: 154.022

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02322368
NCID-ZINC01689963