MMsINC Database Search


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MMsINC code: MMs00524144

Type: Neutral
Formula: C₁₁H₁₃Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1CNc1nnnn1CCC

InChI:

InChI=1/C11H13Cl2N5/c1-2-5-18-11(15-16-17-18)14-7-8-3-4-9(12)6-10(8)13/h3-4,6H,2,5,7H2,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5537 kcal/mol

Physical Properties
Molecular Weight: 286.166 g/mol	logS: -3.39313	SlogP: 3.5348	Reactive groups: 0

Topological Properties
Globularity: 0.100142	Sterimol/B1: 2.17822	Sterimol/B2: 3.07677	Sterimol/B3: 4.71617
Sterimol/B4: 7.4496	Sterimol/L: 13.6246

Surface and Volume Properties
Accessible surface: 494.65	Positive charged surface: 219.015	Negative charged surface: 240.736	Volume: 248.875
Hydrophobic surface: 407.646	Hydrophilic surface: 87.004

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.