MMsINC Database Search


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MMsINC code: MMs02338785

Type: Tautomer
Formula: C₁₄H₁₆Cl₂N₂+2

SMILES:

Clc1cc(ccc1)C[NH2+][NH2+]Cc1ccc(Cl)cc1

InChI:

InChI=1/C14H16Cl2N2/c15-13-6-4-11(5-7-13)9-17-18-10-12-2-1-3-14(16)8-12/h1-8H,9-10,17-18H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.128 kcal/mol

Physical Properties
Molecular Weight: 283.202 g/mol	logS: -3.8288	SlogP: 2.2682	Reactive groups: 1

Topological Properties
Globularity: 0.0368321	Sterimol/B1: 2.471	Sterimol/B2: 3.01233	Sterimol/B3: 3.19657
Sterimol/B4: 5.9533	Sterimol/L: 17.5037

Surface and Volume Properties
Accessible surface: 532.107	Positive charged surface: 265.86	Negative charged surface: 266.246	Volume: 267.75
Hydrophobic surface: 476.43	Hydrophilic surface: 55.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02338784
NCID-ZINC01711877