MMsINC Database Search


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MMsINC code: MMs01601629

Type: Neutral
Formula: C₁₈H₁₂ClN₃O₂

SMILES:

Clc1cc2c(N=CN(CC(=O)c3c4c([nH]c3)cccc4)C2=O)cc1

InChI:

InChI=1/C18H12ClN3O2/c19-11-5-6-16-13(7-11)18(24)22(10-21-16)9-17(23)14-8-20-15-4-2-1-3-12(14)15/h1-8,10,20H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.524 kcal/mol

Physical Properties
Molecular Weight: 337.766 g/mol	logS: -5.10518	SlogP: 3.8198	Reactive groups: 0

Topological Properties
Globularity: 0.0670972	Sterimol/B1: 2.54411	Sterimol/B2: 3.52555	Sterimol/B3: 4.68002
Sterimol/B4: 6.60983	Sterimol/L: 16.9837

Surface and Volume Properties
Accessible surface: 555.544	Positive charged surface: 268.219	Negative charged surface: 281.482	Volume: 297.375
Hydrophobic surface: 420.59	Hydrophilic surface: 134.954

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.