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MMsINC code: MMs01058845

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1cc(ccc1)CNC(=O)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C20H15ClN4O/c21-16-4-1-3-14(11-16)12-23-20(26)15-6-8-17(9-7-15)25-13-24-18-5-2-10-22-19(18)25/h1-11,13H,12H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.018 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -6.14969	SlogP: 4.2703	Reactive groups: 0

Topological Properties
Globularity: 0.049743	Sterimol/B1: 2.84775	Sterimol/B2: 2.85917	Sterimol/B3: 5.85226
Sterimol/B4: 6.93983	Sterimol/L: 18.0359

Surface and Volume Properties
Accessible surface: 625.223	Positive charged surface: 339.936	Negative charged surface: 285.287	Volume: 334.75
Hydrophobic surface: 543.365	Hydrophilic surface: 81.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.