MMsINC Database Search


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MMsINC code: MMs03217684

Type: Neutral
Formula: C₁₆H₁₂ClN₃O

SMILES:

Clc1ccccc1N=Nc1c2c(ccc(O)c2)c(N)cc1

InChI:

InChI=1/C16H12ClN3O/c17-13-3-1-2-4-16(13)20-19-15-8-7-14(18)11-6-5-10(21)9-12(11)15/h1-9,21H,18H2/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4022 kcal/mol

Physical Properties
Molecular Weight: 297.745 g/mol	logS: -5.24878	SlogP: 5.1964	Reactive groups: 0

Topological Properties
Globularity: 0.00140972	Sterimol/B1: 2.1669	Sterimol/B2: 2.17131	Sterimol/B3: 4.1917
Sterimol/B4: 6.50407	Sterimol/L: 14.67

Surface and Volume Properties
Accessible surface: 514.223	Positive charged surface: 241.873	Negative charged surface: 261.279	Volume: 268.375
Hydrophobic surface: 410.72	Hydrophilic surface: 103.503

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.