MMsINC Database Search


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MMsINC code: MMs03449328

Type: Neutral
Formula: C₂₀H₁₄ClN₅O

SMILES:

Clc1cnc(nc1Oc1c(cc(cc1C)C#N)C)Nc1ccc(cc1)C#N

InChI:

InChI=1/C20H14ClN5O/c1-12-7-15(10-23)8-13(2)18(12)27-19-17(21)11-24-20(26-19)25-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.252 kcal/mol

Physical Properties
Molecular Weight: 375.819 g/mol	logS: -6.36086	SlogP: 5.02611	Reactive groups: 0

Topological Properties
Globularity: 0.140441	Sterimol/B1: 2.15971	Sterimol/B2: 6.1138	Sterimol/B3: 6.24072
Sterimol/B4: 7.29561	Sterimol/L: 17.8631

Surface and Volume Properties
Accessible surface: 637.788	Positive charged surface: 337.036	Negative charged surface: 300.752	Volume: 344.125
Hydrophobic surface: 448.098	Hydrophilic surface: 189.69

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.