MMsINC Database Search


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MMsINC code: MMs02144810

Type: Neutral
Formula: C₈H₈ClN₄+

SMILES:

Clc1ccc(NC(=[NH2+])NC#N)cc1

InChI:

InChI=1/C8H7ClN4/c9-6-1-3-7(4-2-6)13-8(11)12-5-10/h1-4H,(H3,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-43.2855 kcal/mol

Physical Properties
Molecular Weight: 195.633 g/mol	logS: -2.77218	SlogP: -0.062316	Reactive groups: 0

Topological Properties
Globularity: 0.0357403	Sterimol/B1: 2.48916	Sterimol/B2: 2.57606	Sterimol/B3: 3.6943
Sterimol/B4: 3.98608	Sterimol/L: 14.0718

Surface and Volume Properties
Accessible surface: 391.839	Positive charged surface: 203.215	Negative charged surface: 188.624	Volume: 177.125
Hydrophobic surface: 207.856	Hydrophilic surface: 183.983

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

MMs02144811
MAYBRIDGE-ZINC00164645