MMsINC Database Search


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MMsINC code: MMs00054600

Type: Neutral
Formula: C₁₂H₁₀ClN₄+

SMILES:

Clc1ccc(-n2[n+]3c(nn2)cccc3C)cc1

InChI:

InChI=1/C12H10ClN4/c1-9-3-2-4-12-14-15-17(16(9)12)11-7-5-10(13)6-8-11/h2-8H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.392 kcal/mol

Physical Properties
Molecular Weight: 245.693 g/mol	logS: -3.69481	SlogP: 1.96782	Reactive groups: 0

Topological Properties
Globularity: 0.0687992	Sterimol/B1: 2.2958	Sterimol/B2: 2.34895	Sterimol/B3: 3.48548
Sterimol/B4: 6.08413	Sterimol/L: 13.8255

Surface and Volume Properties
Accessible surface: 432.146	Positive charged surface: 186.152	Negative charged surface: 245.994	Volume: 216
Hydrophobic surface: 364.15	Hydrophilic surface: 67.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.