MMsINC Database Search


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MMsINC code: MMs02518435

Type: Neutral
Formula: C₁₈H₁₅ClN₄O

SMILES:

Clc1nc2c(ncnc2C#Cc2ccccc2)n1C1OCCCC1

InChI:

InChI=1/C18H15ClN4O/c19-18-22-16-14(10-9-13-6-2-1-3-7-13)20-12-21-17(16)23(18)15-8-4-5-11-24-15/h1-3,6-7,12,15H,4-5,8,11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0647 kcal/mol

Physical Properties
Molecular Weight: 338.798 g/mol	logS: -6.30212	SlogP: 3.67411	Reactive groups: 0

Topological Properties
Globularity: 0.02584	Sterimol/B1: 3.44658	Sterimol/B2: 3.65453	Sterimol/B3: 3.664
Sterimol/B4: 6.84156	Sterimol/L: 18.7247

Surface and Volume Properties
Accessible surface: 594.735	Positive charged surface: 351.944	Negative charged surface: 242.791	Volume: 311.75
Hydrophobic surface: 491.098	Hydrophilic surface: 103.637

Pharmacophoric Properties
Hydrogen bond donors: 0	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.