MMsINC Database Search


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MMsINC code: MMs02141515

Type: Neutral
Formula: C₁₄H₉ClN₄

SMILES:

Clc1cc(-n2ncc(C#N)c2-n2cccc2)ccc1

InChI:

InChI=1/C14H9ClN4/c15-12-4-3-5-13(8-12)19-14(11(9-16)10-17-19)18-6-1-2-7-18/h1-8,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2857 kcal/mol

Physical Properties
Molecular Weight: 268.707 g/mol	logS: -3.09636	SlogP: 3.18808	Reactive groups: 0

Topological Properties
Globularity: 0.0839504	Sterimol/B1: 2.23605	Sterimol/B2: 2.35922	Sterimol/B3: 4.41039
Sterimol/B4: 8.09916	Sterimol/L: 12.8361

Surface and Volume Properties
Accessible surface: 461.251	Positive charged surface: 213.476	Negative charged surface: 247.775	Volume: 244.25
Hydrophobic surface: 351.711	Hydrophilic surface: 109.54

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.