MMsINC Database Search


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MMsINC code: MMs03901034

Type: Neutral
Formula: C₂₀H₁₃ClN₄O

SMILES:

Clc1cc(-n2c3c(ncnc3-c3ccc(OC)cc3)c(c2)C#N)ccc1

InChI:

InChI=1/C20H13ClN4O/c1-26-17-7-5-13(6-8-17)18-20-19(24-12-23-18)14(10-22)11-25(20)16-4-2-3-15(21)9-16/h2-9,11-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.947 kcal/mol

Physical Properties
Molecular Weight: 360.804 g/mol	logS: -5.79509	SlogP: 4.62118	Reactive groups: 0

Topological Properties
Globularity: 0.0835707	Sterimol/B1: 3.48768	Sterimol/B2: 4.16848	Sterimol/B3: 4.81529
Sterimol/B4: 6.65408	Sterimol/L: 16.433

Surface and Volume Properties
Accessible surface: 541.806	Positive charged surface: 319.576	Negative charged surface: 220.262	Volume: 325.375
Hydrophobic surface: 368.491	Hydrophilic surface: 173.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.