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MMsINC code: MMs00362621

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₂

SMILES:

Clc1nc(nc(N\N=C\c2ccc(OC)cc2OC)c1)-c1ccccc1

InChI:

InChI=1/C19H17ClN4O2/c1-25-15-9-8-14(16(10-15)26-2)12-21-24-18-11-17(20)22-19(23-18)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,23,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.272 kcal/mol

Physical Properties
Molecular Weight: 368.824 g/mol	logS: -6.053	SlogP: 4.2602	Reactive groups: 0

Topological Properties
Globularity: 0.0042853	Sterimol/B1: 2.37525	Sterimol/B2: 2.37601	Sterimol/B3: 4.69858
Sterimol/B4: 7.36813	Sterimol/L: 17.2314

Surface and Volume Properties
Accessible surface: 607.13	Positive charged surface: 359.773	Negative charged surface: 241.822	Volume: 343.125
Hydrophobic surface: 514.601	Hydrophilic surface: 92.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.