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MMsINC code: MMs00703233

Type: Ionized
Formula: C₁₈H₁₅ClN₃O+

SMILES:

Clc1cc2c3c([nH]c2cc1)C1([NH2+]CC3)c2c(NC1=O)cccc2

InChI:

InChI=1/C18H14ClN3O/c19-10-5-6-14-12(9-10)11-7-8-20-18(16(11)21-14)13-3-1-2-4-15(13)22-17(18)23/h1-6,9,20-21H,7-8H2,(H,22,23)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.232 kcal/mol

Physical Properties
Molecular Weight: 324.791 g/mol	logS: -4.5808	SlogP: 2.44797	Reactive groups: 0

Topological Properties
Globularity: 0.165417	Sterimol/B1: 2.48594	Sterimol/B2: 3.38236	Sterimol/B3: 6.24704
Sterimol/B4: 6.88785	Sterimol/L: 15.0792

Surface and Volume Properties
Accessible surface: 527.785	Positive charged surface: 295.59	Negative charged surface: 227.116	Volume: 293.625
Hydrophobic surface: 414.653	Hydrophilic surface: 113.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00703232
CHEMBRIDGE-ZINC02161006