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MMsINC code: MMs00422613

Type: Neutral
Formula: C₁₅H₁₅ClN₄O₂

SMILES:

Clc1cc(ccc1)C(=O)NCCCNC(=O)c1nccnc1

InChI:

InChI=1/C15H15ClN4O2/c16-12-4-1-3-11(9-12)14(21)19-5-2-6-20-15(22)13-10-17-7-8-18-13/h1,3-4,7-10H,2,5-6H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.123 kcal/mol

Physical Properties
Molecular Weight: 318.764 g/mol	logS: -2.04418	SlogP: 1.6799	Reactive groups: 0

Topological Properties
Globularity: 0.00539091	Sterimol/B1: 2.37483	Sterimol/B2: 2.37563	Sterimol/B3: 3.98469
Sterimol/B4: 5.75357	Sterimol/L: 19.1675

Surface and Volume Properties
Accessible surface: 580.136	Positive charged surface: 362.501	Negative charged surface: 217.636	Volume: 290.625
Hydrophobic surface: 453.771	Hydrophilic surface: 126.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.