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MMsINC code: MMs01206049

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1cc2nc(nc(NC3CCCCC3)c2cc1)-c1occc1

InChI:

InChI=1/C18H18ClN3O/c19-12-8-9-14-15(11-12)21-18(16-7-4-10-23-16)22-17(14)20-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.513 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -6.70068	SlogP: 5.2878	Reactive groups: 0

Topological Properties
Globularity: 0.0613746	Sterimol/B1: 2.47305	Sterimol/B2: 3.24452	Sterimol/B3: 3.67789
Sterimol/B4: 10.9227	Sterimol/L: 14.4318

Surface and Volume Properties
Accessible surface: 566.741	Positive charged surface: 321.687	Negative charged surface: 239.973	Volume: 308
Hydrophobic surface: 524.964	Hydrophilic surface: 41.777

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.