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MMsINC code: MMs02543202

Type: Neutral
Formula: C₈H₁₁ClN₃+

SMILES:

Clc1ccccc1CNC(=[NH2+])N

InChI:

InChI=1/C8H10ClN3/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-52.4856 kcal/mol

Physical Properties
Molecular Weight: 184.65 g/mol	logS: -2.38888	SlogP: -0.2302	Reactive groups: 0

Topological Properties
Globularity: 0.113057	Sterimol/B1: 2.6794	Sterimol/B2: 2.75624	Sterimol/B3: 4.03511
Sterimol/B4: 5.19	Sterimol/L: 11.8753

Surface and Volume Properties
Accessible surface: 381.078	Positive charged surface: 234.589	Negative charged surface: 146.489	Volume: 174.625
Hydrophobic surface: 235.051	Hydrophilic surface: 146.027

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

MMs02543203
OAKWOOD-ZINC01458853