MMsINC Database Search


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MMsINC code: MMs03876523

Type: Neutral
Formula: C₁₁H₁₁Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1CNc1nnnn1CC=C

InChI:

InChI=1/C11H11Cl2N5/c1-2-5-18-11(15-16-17-18)14-7-8-3-4-9(12)6-10(8)13/h2-4,6H,1,5,7H2,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1902 kcal/mol

Physical Properties
Molecular Weight: 284.15 g/mol	logS: -3.36038	SlogP: 3.3108	Reactive groups: 0

Topological Properties
Globularity: 0.0947032	Sterimol/B1: 2.28941	Sterimol/B2: 3.14448	Sterimol/B3: 4.40281
Sterimol/B4: 6.72105	Sterimol/L: 14.2743

Surface and Volume Properties
Accessible surface: 486.791	Positive charged surface: 191.729	Negative charged surface: 261.491	Volume: 246
Hydrophobic surface: 361.303	Hydrophilic surface: 125.488

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.