MMsINC Database Search


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MMsINC code: MMs03153316

Type: Ionized
Formula: C₁₃H₁₄ClN₂O+

SMILES:

Clc1cc(C[NH2+]Cc2ncccc2)c(O)cc1

InChI:

InChI=1/C13H13ClN2O/c14-11-4-5-13(17)10(7-11)8-15-9-12-3-1-2-6-16-12/h1-7,15,17H,8-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0645 kcal/mol

Physical Properties
Molecular Weight: 249.721 g/mol	logS: -2.13601	SlogP: 2.237	Reactive groups: 0

Topological Properties
Globularity: 0.0812775	Sterimol/B1: 3.14541	Sterimol/B2: 3.71988	Sterimol/B3: 3.75937
Sterimol/B4: 3.93145	Sterimol/L: 15.4159

Surface and Volume Properties
Accessible surface: 480.778	Positive charged surface: 290.343	Negative charged surface: 190.434	Volume: 239.125
Hydrophobic surface: 423.93	Hydrophilic surface: 56.848

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:

MMs03153315
PUBCHEM-ZINC04677106