MMsINC Database Search


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MMsINC code: MMs01989424

Type: Ionized
Formula: C₁₂H₁₃ClN₃+

SMILES:

Clc1ccc(cc1)C1[NH2+]CCc2nc[nH]c12

InChI:

InChI=1/C12H12ClN3/c13-9-3-1-8(2-4-9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2133 kcal/mol

Physical Properties
Molecular Weight: 234.71 g/mol	logS: -2.69711	SlogP: 1.36747	Reactive groups: 0

Topological Properties
Globularity: 0.174094	Sterimol/B1: 2.46545	Sterimol/B2: 3.55847	Sterimol/B3: 4.95261
Sterimol/B4: 5.88148	Sterimol/L: 13.1881

Surface and Volume Properties
Accessible surface: 434.537	Positive charged surface: 289.177	Negative charged surface: 145.36	Volume: 218.875
Hydrophobic surface: 355.594	Hydrophilic surface: 78.943

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

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:

MMs01989422
IFLAB-ZINC02456029