MMsINC Database Search


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MMsINC code: MMs02687249

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)Cn1c2c(nc1N)cccc2

InChI:

InChI=1/C14H11Cl2N3/c15-10-6-5-9(7-11(10)16)8-19-13-4-2-1-3-12(13)18-14(19)17/h1-7H,8H2,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.097 kcal/mol

Physical Properties
Molecular Weight: 292.169 g/mol	logS: -5.25769	SlogP: 4.24	Reactive groups: 0

Topological Properties
Globularity: 0.1291	Sterimol/B1: 3.22052	Sterimol/B2: 4.35499	Sterimol/B3: 4.72666
Sterimol/B4: 6.31501	Sterimol/L: 13.3561

Surface and Volume Properties
Accessible surface: 480.554	Positive charged surface: 212.686	Negative charged surface: 267.868	Volume: 255
Hydrophobic surface: 381.81	Hydrophilic surface: 98.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.