MMsINC Database Search


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MMsINC code: MMs00345553

Type: Neutral
Formula: C₁₁H₁₃Cl₂N₅

SMILES:

Clc1cccc(Cl)c1CNc1nnnn1CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9393 kcal/mol

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

Topological Properties
Globularity: 0.129125	Sterimol/B1: 2.16955	Sterimol/B2: 4.12582	Sterimol/B3: 4.9701
Sterimol/B4: 7.44803	Sterimol/L: 12.5891

Surface and Volume Properties
Accessible surface: 489.831	Positive charged surface: 218.949	Negative charged surface: 237.16	Volume: 247.375
Hydrophobic surface: 407.384	Hydrophilic surface: 82.447

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.