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MMsINC code: MMs02857029

Type: Neutral
Formula: C₁₉H₁₆ClN₅O

SMILES:

Clc1ccc(Nc2ncnc3n(cnc23)-c2ccc(cc2)CCO)cc1

InChI:

InChI=1/C19H16ClN5O/c20-14-3-5-15(6-4-14)24-18-17-19(22-11-21-18)25(12-23-17)16-7-1-13(2-8-16)9-10-26/h1-8,11-12,26H,9-10H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.63 kcal/mol

Physical Properties
Molecular Weight: 365.824 g/mol	logS: -5.68817	SlogP: 3.74727	Reactive groups: 0

Topological Properties
Globularity: 0.01917	Sterimol/B1: 2.14816	Sterimol/B2: 3.33429	Sterimol/B3: 3.8353
Sterimol/B4: 5.0165	Sterimol/L: 21.5106

Surface and Volume Properties
Accessible surface: 625.144	Positive charged surface: 379.916	Negative charged surface: 245.227	Volume: 334.875
Hydrophobic surface: 481.95	Hydrophilic surface: 143.194

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.