MMsINC Database Search


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MMsINC code: MMs02265989

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₃

SMILES:

Clc1cc(ccc1)-c1[n+]([O-])c2cc(OC)ccc2[n+]([O-])c1N

InChI:

InChI=1/C15H12ClN3O3/c1-22-11-5-6-12-13(8-11)18(20)14(15(17)19(12)21)9-3-2-4-10(16)7-9/h2-8H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.875 kcal/mol

Physical Properties
Molecular Weight: 317.732 g/mol	logS: -4.56265	SlogP: 2.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0275871	Sterimol/B1: 3.03033	Sterimol/B2: 3.20219	Sterimol/B3: 3.4924
Sterimol/B4: 5.96755	Sterimol/L: 16.1038

Surface and Volume Properties
Accessible surface: 512.117	Positive charged surface: 269.862	Negative charged surface: 240.308	Volume: 268.875
Hydrophobic surface: 410.719	Hydrophilic surface: 101.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.