MMsINC Database Search


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MMsINC code: MMs03768550

Type: Neutral
Formula: C₉H₁₁ClN₃+

SMILES:

Clc1ccc2[n+](cc([nH]2)CNC)c1

InChI:

InChI=1/C9H10ClN3/c1-11-4-8-6-13-5-7(10)2-3-9(13)12-8/h2-3,5-6,11H,4H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9987 kcal/mol

Physical Properties
Molecular Weight: 196.661 g/mol	logS: -2.21061	SlogP: 1.3926	Reactive groups: 0

Topological Properties
Globularity: 0.0378419	Sterimol/B1: 2.45562	Sterimol/B2: 3.27389	Sterimol/B3: 3.78959
Sterimol/B4: 4.06631	Sterimol/L: 13.5512

Surface and Volume Properties
Accessible surface: 400.305	Positive charged surface: 285.216	Negative charged surface: 115.089	Volume: 184
Hydrophobic surface: 303.211	Hydrophilic surface: 97.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.