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MMsINC code: MMs00867439

Type: Neutral
Formula: C₆H₆ClN₄+

SMILES:

Clc1cc([nH+]c2nc[nH]c12)N

InChI:

InChI=1/C6H5ClN4/c7-3-1-4(8)11-6-5(3)9-2-10-6/h1-2H,(H3,8,9,10,11)/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.59518 kcal/mol

Physical Properties
Molecular Weight: 169.595 g/mol	logS: -2.52554	SlogP: 0.6126	Reactive groups: 0

Topological Properties
Globularity: 1.58626e-08	Sterimol/B1: 2.09717	Sterimol/B2: 2.0977	Sterimol/B3: 4.03893
Sterimol/B4: 4.68727	Sterimol/L: 10.2439

Surface and Volume Properties
Accessible surface: 323.478	Positive charged surface: 199.95	Negative charged surface: 123.527	Volume: 143.25
Hydrophobic surface: 172.883	Hydrophilic surface: 150.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00867440
CHEMDIV-ZINC01655770