MMsINC Database Search


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MMsINC code: MMs03539640

Type: Neutral
Formula: C₁₂H₇Cl₂N₃

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(n1)c(Cl)ncc2

InChI:

InChI=1/C12H7Cl2N3/c13-8-3-1-7(2-4-8)12-16-9-5-6-15-11(14)10(9)17-12/h1-6H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7556 kcal/mol

Physical Properties
Molecular Weight: 264.115 g/mol	logS: -5.01194	SlogP: 3.9317	Reactive groups: 0

Topological Properties
Globularity: 1.42689e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09958	Sterimol/B3: 4.08605
Sterimol/B4: 4.9971	Sterimol/L: 14.9734

Surface and Volume Properties
Accessible surface: 447.67	Positive charged surface: 195.299	Negative charged surface: 252.371	Volume: 223.5
Hydrophobic surface: 394.377	Hydrophilic surface: 53.293

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03539641
PUBCHEM-ZINC06093412