MMsINC Database Search


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MMsINC code: MMs02101363

Type: Neutral
Formula: C₂₀H₁₆ClN₅O

SMILES:

Clc1ccc(cc1)-c1nc(nc(N2CCOCC2)c1C#N)-c1cccnc1

InChI:

InChI=1/C20H16ClN5O/c21-16-5-3-14(4-6-16)18-17(12-22)20(26-8-10-27-11-9-26)25-19(24-18)15-2-1-7-23-13-15/h1-7,13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.27 kcal/mol

Physical Properties
Molecular Weight: 377.835 g/mol	logS: -5.72581	SlogP: 3.56728	Reactive groups: 0

Topological Properties
Globularity: 0.0417755	Sterimol/B1: 2.75063	Sterimol/B2: 3.13834	Sterimol/B3: 3.43373
Sterimol/B4: 10.7861	Sterimol/L: 15.7892

Surface and Volume Properties
Accessible surface: 604.817	Positive charged surface: 366.68	Negative charged surface: 228.963	Volume: 343.25
Hydrophobic surface: 496.573	Hydrophilic surface: 108.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.