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MMsINC code: MMs00572839

Type: Ionized
Formula: C₁₃H₁₈ClN₄O₂+

SMILES:

Clc1ncccc1NC(=O)C[NH+]1CCC(CC1)C(=O)N

InChI:

InChI=1/C13H17ClN4O2/c14-12-10(2-1-5-16-12)17-11(19)8-18-6-3-9(4-7-18)13(15)20/h1-2,5,9H,3-4,6-8H2,(H2,15,20)(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8406 kcal/mol

Physical Properties
Molecular Weight: 297.766 g/mol	logS: -1.8353	SlogP: -0.5463	Reactive groups: 0

Topological Properties
Globularity: 0.0590148	Sterimol/B1: 2.43158	Sterimol/B2: 2.81038	Sterimol/B3: 4.17917
Sterimol/B4: 5.91054	Sterimol/L: 16.7651

Surface and Volume Properties
Accessible surface: 527.32	Positive charged surface: 346.986	Negative charged surface: 180.335	Volume: 274.375
Hydrophobic surface: 349.06	Hydrophilic surface: 178.26

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00572838
CHEMBLOCK-ZINC04717976