MMsINC Database Search


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MMsINC code: MMs00623863

Type: Neutral
Formula: C₁₈H₁₂ClN₃O₂

SMILES:

Clc1cc(N2C(=O)/C(/NC2=O)=C\c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C18H12ClN3O2/c19-12-4-3-5-13(9-12)22-17(23)16(21-18(22)24)8-11-10-20-15-7-2-1-6-14(11)15/h1-10,20H,(H,21,24)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9551 kcal/mol

Physical Properties
Molecular Weight: 337.766 g/mol	logS: -5.22181	SlogP: 3.9186	Reactive groups: 0

Topological Properties
Globularity: 0.0388647	Sterimol/B1: 2.10696	Sterimol/B2: 4.58617	Sterimol/B3: 4.59594
Sterimol/B4: 6.32125	Sterimol/L: 16.285

Surface and Volume Properties
Accessible surface: 544.024	Positive charged surface: 261.623	Negative charged surface: 276.995	Volume: 295
Hydrophobic surface: 416.777	Hydrophilic surface: 127.247

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.