MMsINC Database Search


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MMsINC code: MMs00866233

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1ccccc1C1CC(=O)c2c(n(nc2)-c2[nH]c3c(n2)cccc3)C1

InChI:

InChI=1/C20H15ClN4O/c21-15-6-2-1-5-13(15)12-9-18-14(19(26)10-12)11-22-25(18)20-23-16-7-3-4-8-17(16)24-20/h1-8,11-12H,9-10H2,(H,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3179 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -5.52207	SlogP: 4.31467	Reactive groups: 0

Topological Properties
Globularity: 0.0622979	Sterimol/B1: 2.47539	Sterimol/B2: 3.02997	Sterimol/B3: 6.17581
Sterimol/B4: 8.83	Sterimol/L: 15.0263

Surface and Volume Properties
Accessible surface: 590.777	Positive charged surface: 314.073	Negative charged surface: 276.705	Volume: 325.875
Hydrophobic surface: 491.283	Hydrophilic surface: 99.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.