MMsINC Database Search


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MMsINC code: MMs01923563

Type: Tautomer
Formula: C₁₄H₁₂Cl₂N₃+

SMILES:

Clc1cc(Cl)ccc1-c1c(C)c([nH+]c(N)c1C#N)C

InChI:

InChI=1/C14H11Cl2N3/c1-7-8(2)19-14(18)11(6-17)13(7)10-4-3-9(15)5-12(10)16/h3-5H,1-2H3,(H2,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9351 kcal/mol

Physical Properties
Molecular Weight: 293.177 g/mol	logS: -4.85424	SlogP: 3.54522	Reactive groups: 0

Topological Properties
Globularity: 0.128392	Sterimol/B1: 2.23536	Sterimol/B2: 3.58997	Sterimol/B3: 4.83935
Sterimol/B4: 7.95105	Sterimol/L: 13.7308

Surface and Volume Properties
Accessible surface: 488.72	Positive charged surface: 238.429	Negative charged surface: 250.168	Volume: 263.375
Hydrophobic surface: 344.969	Hydrophilic surface: 143.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01923562
IBS-ZINC05119808