MMsINC Database Search


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MMsINC code: MMs02245367

Type: Neutral
Formula: C₂₀H₁₂ClN₆+

SMILES:

Clc1ccc(cc1)-c1nn(c2[nH+]c(N)c(C#N)c(c12)C#N)-c1ccccc1

InChI:

InChI=1/C20H11ClN6/c21-13-8-6-12(7-9-13)18-17-15(10-22)16(11-23)19(24)25-20(17)27(26-18)14-4-2-1-3-5-14/h1-9H,(H2,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9629 kcal/mol

Physical Properties
Molecular Weight: 371.811 g/mol	logS: -7.20347	SlogP: 3.48557	Reactive groups: 0

Topological Properties
Globularity: 0.0521146	Sterimol/B1: 3.12799	Sterimol/B2: 3.24843	Sterimol/B3: 3.27945
Sterimol/B4: 10.2262	Sterimol/L: 15.9909

Surface and Volume Properties
Accessible surface: 601.877	Positive charged surface: 287.661	Negative charged surface: 309.82	Volume: 338.375
Hydrophobic surface: 404.307	Hydrophilic surface: 197.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs02245368
NCID-ZINC01590396