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MMsINC code: MMs02478761

Type: Neutral
Formula: C₈H₉ClN₃+

SMILES:

ClC(C)c1[nH+]c2ncccc2[nH]1

InChI:

InChI=1/C8H8ClN3/c1-5(9)7-11-6-3-2-4-10-8(6)12-7/h2-5H,1H3,(H,10,11,12)/p+1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8448 kcal/mol

Physical Properties
Molecular Weight: 182.634 g/mol	logS: -2.65698	SlogP: 1.7723	Reactive groups: 0

Topological Properties
Globularity: 0.0618878	Sterimol/B1: 2.09432	Sterimol/B2: 3.63693	Sterimol/B3: 3.69224
Sterimol/B4: 4.32415	Sterimol/L: 11.7783

Surface and Volume Properties
Accessible surface: 369.003	Positive charged surface: 227.586	Negative charged surface: 141.417	Volume: 166.125
Hydrophobic surface: 200.778	Hydrophilic surface: 168.225

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

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

MMs02478762
NCID-ZINC05597117