MMsINC Database Search


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MMsINC code: MMs02816085

Type: Neutral
Formula: C₁₄H₁₀ClN₃

SMILES:

Clc1cc2c(cc(nc2N)-c2ncccc2)cc1

InChI:

InChI=1/C14H10ClN3/c15-10-5-4-9-7-13(12-3-1-2-6-17-12)18-14(16)11(9)8-10/h1-8H,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1579 kcal/mol

Physical Properties
Molecular Weight: 255.708 g/mol	logS: -3.87689	SlogP: 3.5324	Reactive groups: 0

Topological Properties
Globularity: 1.91145e-07	Sterimol/B1: 2.0971	Sterimol/B2: 2.09878	Sterimol/B3: 4.02659
Sterimol/B4: 5.31541	Sterimol/L: 15.4283

Surface and Volume Properties
Accessible surface: 462.309	Positive charged surface: 239.673	Negative charged surface: 211.565	Volume: 232.625
Hydrophobic surface: 368.874	Hydrophilic surface: 93.435

Pharmacophoric Properties
Hydrogen bond donors: 1	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.