MMsINC Database Search


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MMsINC code: MMs02008184

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2329 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -6.22403	SlogP: 4.57127	Reactive groups: 0

Topological Properties
Globularity: 0.0459112	Sterimol/B1: 2.46409	Sterimol/B2: 3.53929	Sterimol/B3: 3.83965
Sterimol/B4: 10.4041	Sterimol/L: 16.0718

Surface and Volume Properties
Accessible surface: 622.648	Positive charged surface: 333.244	Negative charged surface: 289.404	Volume: 333.375
Hydrophobic surface: 498.27	Hydrophilic surface: 124.378

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.