MMsINC Database Search


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MMsINC code: MMs00212160

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1nc2c(cc1C1c3c(OC(N)=C1C#N)cc(N)cc3)cc(cc2)C

InChI:

InChI=1/C20H15ClN4O/c1-10-2-5-16-11(6-10)7-14(19(21)25-16)18-13-4-3-12(23)8-17(13)26-20(24)15(18)9-22/h2-8,18H,23-24H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9444 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -6.11634	SlogP: 3.997	Reactive groups: 0

Topological Properties
Globularity: 0.261918	Sterimol/B1: 2.75882	Sterimol/B2: 3.77661	Sterimol/B3: 7.42013
Sterimol/B4: 8.20037	Sterimol/L: 13.6541

Surface and Volume Properties
Accessible surface: 580.739	Positive charged surface: 305.145	Negative charged surface: 270.284	Volume: 328.5
Hydrophobic surface: 379.32	Hydrophilic surface: 201.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.