MMsINC Database Search


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MMsINC code: MMs00824017

Type: Neutral
Formula: C₁₈H₁₂ClN₃O₂

SMILES:

Clc1ccc(N2NC(=O)/C(=C/c3c4c([nH]c3)cccc4)/C2=O)cc1

InChI:

InChI=1/C18H12ClN3O2/c19-12-5-7-13(8-6-12)22-18(24)15(17(23)21-22)9-11-10-20-16-4-2-1-3-14(11)16/h1-10,20H,(H,21,23)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9804 kcal/mol

Physical Properties
Molecular Weight: 337.766 g/mol	logS: -5.22181	SlogP: 3.2827	Reactive groups: 0

Topological Properties
Globularity: 0.0358874	Sterimol/B1: 2.097	Sterimol/B2: 4.52962	Sterimol/B3: 5.05656
Sterimol/B4: 5.34469	Sterimol/L: 17.0989

Surface and Volume Properties
Accessible surface: 545.52	Positive charged surface: 252.335	Negative charged surface: 288.061	Volume: 297.625
Hydrophobic surface: 415.208	Hydrophilic surface: 130.312

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.