MMsINC Database Search


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MMsINC code: MMs00121660

Type: Neutral
Formula: C₁₈H₁₂ClN₃O₂

SMILES:

Clc1cc(N2NC(=O)/C(=C\c3c4c([nH]c3)cccc4)/C2=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4377 kcal/mol

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

Topological Properties
Globularity: 0.0192551	Sterimol/B1: 2.097	Sterimol/B2: 3.25262	Sterimol/B3: 3.74472
Sterimol/B4: 5.61718	Sterimol/L: 17.8637

Surface and Volume Properties
Accessible surface: 545.987	Positive charged surface: 251.142	Negative charged surface: 289.508	Volume: 295.875
Hydrophobic surface: 416.482	Hydrophilic surface: 129.505

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.