MMsINC Database Search


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MMsINC code: MMs00609838

Type: Neutral
Formula: C₁₀H₁₁Cl₂N₅

SMILES:

Clc1cc(ccc1Cl)CNc1nnnn1CC

InChI:

InChI=1/C10H11Cl2N5/c1-2-17-10(14-15-16-17)13-6-7-3-4-8(11)9(12)5-7/h3-5H,2,6H2,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2264 kcal/mol

Physical Properties
Molecular Weight: 272.139 g/mol	logS: -3.19136	SlogP: 3.1447	Reactive groups: 0

Topological Properties
Globularity: 0.125346	Sterimol/B1: 2.4297	Sterimol/B2: 3.68967	Sterimol/B3: 3.98477
Sterimol/B4: 6.08261	Sterimol/L: 13.6964

Surface and Volume Properties
Accessible surface: 477.505	Positive charged surface: 209.084	Negative charged surface: 233.928	Volume: 231.625
Hydrophobic surface: 388.117	Hydrophilic surface: 89.388

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.