MMsINC Database Search


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MMsINC code: MMs00865699

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₂

SMILES:

Clc1nc2N(C)C(=O)N(Cc3ccccc3)C(=O)c2n1Cc1ccccc1

InChI:

InChI=1/C20H17ClN4O2/c1-23-17-16(24(19(21)22-17)12-14-8-4-2-5-9-14)18(26)25(20(23)27)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5082 kcal/mol

Physical Properties
Molecular Weight: 380.835 g/mol	logS: -5.56016	SlogP: 4.3298	Reactive groups: 0

Topological Properties
Globularity: 0.127783	Sterimol/B1: 2.01806	Sterimol/B2: 3.39689	Sterimol/B3: 5.05074
Sterimol/B4: 8.83584	Sterimol/L: 16.0922

Surface and Volume Properties
Accessible surface: 598.556	Positive charged surface: 343.584	Negative charged surface: 254.972	Volume: 345.125
Hydrophobic surface: 513.586	Hydrophilic surface: 84.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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.