MMsINC Database Search


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MMsINC code: MMs01954284

Type: Neutral
Formula: C₂₀H₁₇ClN₄O

SMILES:

Clc1ccccc1C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC

InChI:

InChI=1/C20H17ClN4O/c1-3-25-19-15(11-13-9-8-12(2)10-17(13)22-19)18(24-25)23-20(26)14-6-4-5-7-16(14)21/h4-11H,3H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1992 kcal/mol

Physical Properties
Molecular Weight: 364.836 g/mol	logS: -7.20388	SlogP: 5.08492	Reactive groups: 0

Topological Properties
Globularity: 0.0131845	Sterimol/B1: 2.05543	Sterimol/B2: 2.51375	Sterimol/B3: 3.43733
Sterimol/B4: 9.41792	Sterimol/L: 18.0072

Surface and Volume Properties
Accessible surface: 618.165	Positive charged surface: 344.124	Negative charged surface: 264.205	Volume: 337.125
Hydrophobic surface: 535.699	Hydrophilic surface: 82.466

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.