MMsINC Database Search


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MMsINC code: MMs01529592

Type: Ionized
Formula: C₁₁H₁₃ClN₃+

SMILES:

Clc1ccc(cc1)C(N)c1[nH+]ccn1C

InChI:

InChI=1/C11H12ClN3/c1-15-7-6-14-11(15)10(13)8-2-4-9(12)5-3-8/h2-7,10H,13H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7412 kcal/mol

Physical Properties
Molecular Weight: 222.699 g/mol	logS: -1.85765	SlogP: 1.9954	Reactive groups: 0

Topological Properties
Globularity: 0.279499	Sterimol/B1: 2.33585	Sterimol/B2: 3.05295	Sterimol/B3: 4.61215
Sterimol/B4: 6.44497	Sterimol/L: 12.5323

Surface and Volume Properties
Accessible surface: 428.517	Positive charged surface: 299.555	Negative charged surface: 128.963	Volume: 215.125
Hydrophobic surface: 280.892	Hydrophilic surface: 147.625

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

MMs01529590
ENAMINE-ZINC03888531