MMsINC Database Search


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MMsINC code: MMs02295903

Type: Ionized
Formula: C₁₇H₁₆Cl₂N₃O+

SMILES:

Clc1ccc(cc1)C1=NCC(=O)N(c2c1cc(Cl)cc2)CC[NH3+]

InChI:

InChI=1/C17H15Cl2N3O/c18-12-3-1-11(2-4-12)17-14-9-13(19)5-6-15(14)22(8-7-20)16(23)10-21-17/h1-6,9H,7-8,10,20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.13 kcal/mol

Physical Properties
Molecular Weight: 349.241 g/mol	logS: -4.93295	SlogP: 2.4193	Reactive groups: 0

Topological Properties
Globularity: 0.262682	Sterimol/B1: 3.23113	Sterimol/B2: 3.73569	Sterimol/B3: 6.34771
Sterimol/B4: 7.25879	Sterimol/L: 14.2084

Surface and Volume Properties
Accessible surface: 567.779	Positive charged surface: 301.158	Negative charged surface: 266.622	Volume: 312.625
Hydrophobic surface: 447.975	Hydrophilic surface: 119.804

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02295902
NCID-ZINC01657816