MMsINC Database Search


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MMsINC code: MMs02094078

Type: Neutral
Formula: C₁₀H₉Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)-c1nn(C)c(N)c1

InChI:

InChI=1/C10H9Cl2N3/c1-15-10(13)5-9(14-15)6-2-3-7(11)8(12)4-6/h2-5H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7033 kcal/mol

Physical Properties
Molecular Weight: 242.109 g/mol	logS: -3.61083	SlogP: 3.3353	Reactive groups: 0

Topological Properties
Globularity: 0.00687942	Sterimol/B1: 2.09972	Sterimol/B2: 2.42579	Sterimol/B3: 2.51323
Sterimol/B4: 5.94725	Sterimol/L: 13.6575

Surface and Volume Properties
Accessible surface: 432.191	Positive charged surface: 208.923	Negative charged surface: 223.268	Volume: 210
Hydrophobic surface: 353.012	Hydrophilic surface: 79.179

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.