MMsINC Database Search


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MMsINC code: MMs01005850

Type: Neutral
Formula: C₁₈H₁₈ClFN₄O

SMILES:

Clc1cc(NC(=O)CCc2nc3cccnc3n2CCC)ccc1F

InChI:

InChI=1/C18H18ClFN4O/c1-2-10-24-16(23-15-4-3-9-21-18(15)24)7-8-17(25)22-12-5-6-14(20)13(19)11-12/h3-6,9,11H,2,7-8,10H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8595 kcal/mol

Physical Properties
Molecular Weight: 360.82 g/mol	logS: -4.98096	SlogP: 4.47147	Reactive groups: 0

Topological Properties
Globularity: 0.0398145	Sterimol/B1: 2.26626	Sterimol/B2: 2.76792	Sterimol/B3: 3.65823
Sterimol/B4: 9.00105	Sterimol/L: 18.374

Surface and Volume Properties
Accessible surface: 619.018	Positive charged surface: 365.053	Negative charged surface: 253.965	Volume: 327
Hydrophobic surface: 523.286	Hydrophilic surface: 95.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.