MMsINC Database Search


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MMsINC code: MMs01754860

Type: Neutral
Formula: C₁₁H₈ClN₄+

SMILES:

Clc1cc2[nH]c([nH+]c2nc1)-c1cccnc1

InChI:

InChI=1/C11H7ClN4/c12-8-4-9-11(14-6-8)16-10(15-9)7-2-1-3-13-5-7/h1-6H,(H,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5847 kcal/mol

Physical Properties
Molecular Weight: 231.666 g/mol	logS: -3.92092	SlogP: 2.0924	Reactive groups: 0

Topological Properties
Globularity: 0.0136853	Sterimol/B1: 2.12051	Sterimol/B2: 2.71548	Sterimol/B3: 2.84461
Sterimol/B4: 4.51403	Sterimol/L: 14.8587

Surface and Volume Properties
Accessible surface: 417.84	Positive charged surface: 256.546	Negative charged surface: 161.294	Volume: 203
Hydrophobic surface: 310.846	Hydrophilic surface: 106.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01754861
IBS-ZINC00553632