MMsINC Database Search


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MMsINC code: MMs02195630

Type: Tautomer
Formula: C₁₅H₂₂ClN₄+

SMILES:

Clc1cc2nc(nc(NCC[NH+](CC)CC)c2cc1)C

InChI:

InChI=1/C15H21ClN4/c1-4-20(5-2)9-8-17-15-13-7-6-12(16)10-14(13)18-11(3)19-15/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3427 kcal/mol

Physical Properties
Molecular Weight: 293.822 g/mol	logS: -3.49664	SlogP: 1.92822	Reactive groups: 0

Topological Properties
Globularity: 0.0659789	Sterimol/B1: 2.18979	Sterimol/B2: 5.13677	Sterimol/B3: 5.46304
Sterimol/B4: 5.56193	Sterimol/L: 16.9873

Surface and Volume Properties
Accessible surface: 568.945	Positive charged surface: 366.147	Negative charged surface: 197.903	Volume: 297.5
Hydrophobic surface: 453.582	Hydrophilic surface: 115.363

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:

MMs02195629
NANOSIN-ZINC01507974