MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02498562

Type: Ionized
Formula: C₁₇H₁₈ClN₄O+

SMILES:

Clc1c2nc3c(nc2ccc1)c(ccc3)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C17H17ClN4O/c1-22(2)10-9-19-17(23)11-5-3-7-13-15(11)20-14-8-4-6-12(18)16(14)21-13/h3-8H,9-10H2,1-2H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.782 kcal/mol

Physical Properties
Molecular Weight: 329.811 g/mol	logS: -3.25348	SlogP: 1.3107	Reactive groups: 0

Topological Properties
Globularity: 0.0438375	Sterimol/B1: 2.41009	Sterimol/B2: 4.64643	Sterimol/B3: 5.68391
Sterimol/B4: 6.62442	Sterimol/L: 16.4706

Surface and Volume Properties
Accessible surface: 575.794	Positive charged surface: 376.153	Negative charged surface: 199.641	Volume: 311.375
Hydrophobic surface: 445.445	Hydrophilic surface: 130.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02498561
NCID-ZINC05808514