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MMsINC code: MMs00920038

Type: Ionized
Formula: C₁₅H₁₇ClN₃O₂+

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C15H16ClN3O2/c1-18-5-7-19(8-6-18)15(20)13-10-14(21-17-13)11-3-2-4-12(16)9-11/h2-4,9-10H,5-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3431 kcal/mol

Physical Properties
Molecular Weight: 306.773 g/mol	logS: -3.3761	SlogP: 0.9655	Reactive groups: 0

Topological Properties
Globularity: 0.0400732	Sterimol/B1: 2.61699	Sterimol/B2: 3.0161	Sterimol/B3: 4.47445
Sterimol/B4: 5.05947	Sterimol/L: 17.5256

Surface and Volume Properties
Accessible surface: 546.523	Positive charged surface: 343.026	Negative charged surface: 203.497	Volume: 284.25
Hydrophobic surface: 440.614	Hydrophilic surface: 105.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00920037
CHEMDIV-ZINC03908227