MMsINC Database Search


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MMsINC code: MMs03392048

Type: Neutral
Formula: C₁₉H₁₃ClN₄

SMILES:

Clc1cc2nccc(N\N=C\c3c4c(ncc3)cccc4)c2cc1

InChI:

InChI=1/C19H13ClN4/c20-14-5-6-16-18(8-10-22-19(16)11-14)24-23-12-13-7-9-21-17-4-2-1-3-15(13)17/h1-12H,(H,22,24)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.52 kcal/mol

Physical Properties
Molecular Weight: 332.794 g/mol	logS: -4.91828	SlogP: 4.8824	Reactive groups: 0

Topological Properties
Globularity: 0.00063249	Sterimol/B1: 2.097	Sterimol/B2: 2.39216	Sterimol/B3: 2.72163
Sterimol/B4: 7.28524	Sterimol/L: 17.4971

Surface and Volume Properties
Accessible surface: 552.677	Positive charged surface: 294.698	Negative charged surface: 248.535	Volume: 306.75
Hydrophobic surface: 479.134	Hydrophilic surface: 73.543

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.