MMsINC Database Search


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MMsINC code: MMs02138910

Type: Ionized
Formula: C₁₅H₁₈ClN₄O₂+

SMILES:

Clc1ccccc1-c1noc(C)c1NC(=O)N1CC[NH2+]CC1

InChI:

InChI=1/C15H17ClN4O2/c1-10-13(18-15(21)20-8-6-17-7-9-20)14(19-22-10)11-4-2-3-5-12(11)16/h2-5,17H,6-9H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3373 kcal/mol

Physical Properties
Molecular Weight: 321.788 g/mol	logS: -3.3028	SlogP: 1.71432	Reactive groups: 0

Topological Properties
Globularity: 0.144573	Sterimol/B1: 2.11809	Sterimol/B2: 3.66662	Sterimol/B3: 4.28457
Sterimol/B4: 10.4573	Sterimol/L: 11.869

Surface and Volume Properties
Accessible surface: 517.452	Positive charged surface: 341.291	Negative charged surface: 176.16	Volume: 293.625
Hydrophobic surface: 411.327	Hydrophilic surface: 106.125

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:

MMs02138909
MAYBRIDGE-ZINC00138664