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MMsINC code: MMs00321456

Type: Neutral
Formula: C₉H₁₁ClN₃+

SMILES:

Clc1cc2nc([nH]c2cc1)CC[NH3+]

InChI:

InChI=1/C9H10ClN3/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1355 kcal/mol

Physical Properties
Molecular Weight: 196.661 g/mol	logS: -2.07269	SlogP: 1.00067	Reactive groups: 0

Topological Properties
Globularity: 0.019405	Sterimol/B1: 2.37653	Sterimol/B2: 2.37842	Sterimol/B3: 3.4793
Sterimol/B4: 4.51887	Sterimol/L: 13.3296

Surface and Volume Properties
Accessible surface: 407.058	Positive charged surface: 263.459	Negative charged surface: 143.599	Volume: 184.25
Hydrophobic surface: 283.644	Hydrophilic surface: 123.414

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

MMs00321457
ASINEX-ZINC04244024