MMsINC Database Search


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MMsINC code: MMs02613710

Type: Neutral
Formula: C₁₈H₁₂ClN₃

SMILES:

Clc1ccc(-n2ncc(c2)-c2c3c(ncc2)cccc3)cc1

InChI:

InChI=1/C18H12ClN3/c19-14-5-7-15(8-6-14)22-12-13(11-21-22)16-9-10-20-18-4-2-1-3-17(16)18/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.544 kcal/mol

Physical Properties
Molecular Weight: 305.768 g/mol	logS: -5.288	SlogP: 4.7409	Reactive groups: 0

Topological Properties
Globularity: 0.0431099	Sterimol/B1: 2.39286	Sterimol/B2: 2.53925	Sterimol/B3: 4.0731
Sterimol/B4: 7.25777	Sterimol/L: 17.1866

Surface and Volume Properties
Accessible surface: 535.197	Positive charged surface: 259.829	Negative charged surface: 270.114	Volume: 285.625
Hydrophobic surface: 486.218	Hydrophilic surface: 48.979

Pharmacophoric Properties
Hydrogen bond donors: 0	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.