MMsINC Database Search


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MMsINC code: MMs02456517

Type: Ionized
Formula: C₈H₁₀ClN₂O+

SMILES:

Clc1ccc(cc1)/C(=N\O)/C[NH3+]

InChI:

InChI=1/C8H9ClN2O/c9-7-3-1-6(2-4-7)8(5-10)11-12/h1-4,12H,5,10H2/p+1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2289 kcal/mol

Physical Properties
Molecular Weight: 185.634 g/mol	logS: -1.90627	SlogP: 0.7602	Reactive groups: 0

Topological Properties
Globularity: 0.0744862	Sterimol/B1: 2.43582	Sterimol/B2: 2.81765	Sterimol/B3: 2.84719
Sterimol/B4: 4.84025	Sterimol/L: 12.0669

Surface and Volume Properties
Accessible surface: 374.101	Positive charged surface: 219.006	Negative charged surface: 155.095	Volume: 170
Hydrophobic surface: 241.255	Hydrophilic surface: 132.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02456516
NCID-ZINC05372706