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MMsINC code: MMs01583201

Type: Ionized
Formula: C₁₆H₁₉ClN₅O+

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NN=C1CC[NH+](CC1)C

InChI:

InChI=1/C16H18ClN5O/c1-22-8-6-13(7-9-22)18-21-16(23)15-10-14(19-20-15)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7712 kcal/mol

Physical Properties
Molecular Weight: 332.815 g/mol	logS: -3.57366	SlogP: 1.1244	Reactive groups: 0

Topological Properties
Globularity: 0.0464362	Sterimol/B1: 2.36183	Sterimol/B2: 3.06851	Sterimol/B3: 4.84559
Sterimol/B4: 5.10181	Sterimol/L: 20.4237

Surface and Volume Properties
Accessible surface: 605.393	Positive charged surface: 369.447	Negative charged surface: 235.947	Volume: 310
Hydrophobic surface: 430.576	Hydrophilic surface: 174.817

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01583200
ENAMINE-ZINC05072033