MMsINC Database Search


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MMsINC code: MMs02925733

Type: Neutral
Formula: C₁₀H₇Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1-c1nc(ncc1)N

InChI:

InChI=1/C10H7Cl2N3/c11-6-1-2-7(8(12)5-6)9-3-4-14-10(13)15-9/h1-5H,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.14513 kcal/mol

Physical Properties
Molecular Weight: 240.093 g/mol	logS: -4.47412	SlogP: 3.0326	Reactive groups: 0

Topological Properties
Globularity: 0.05628	Sterimol/B1: 2.097	Sterimol/B2: 3.23774	Sterimol/B3: 3.90734
Sterimol/B4: 5.17934	Sterimol/L: 13.227

Surface and Volume Properties
Accessible surface: 418.139	Positive charged surface: 199.438	Negative charged surface: 214.042	Volume: 199.5
Hydrophobic surface: 317.31	Hydrophilic surface: 100.829

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.