MMsINC Database Search


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MMsINC code: MMs00874749

Type: Neutral
Formula: C₂₀H₁₈ClN₅O

SMILES:

Clc1cc(Nc2ncnc3n(ncc23)-c2ccc(cc2C)C)ccc1OC

InChI:

InChI=1/C20H18ClN5O/c1-12-4-6-17(13(2)8-12)26-20-15(10-24-26)19(22-11-23-20)25-14-5-7-18(27-3)16(21)9-14/h4-11H,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.734 kcal/mol

Physical Properties
Molecular Weight: 379.851 g/mol	logS: -6.40347	SlogP: 4.83794	Reactive groups: 0

Topological Properties
Globularity: 0.0280208	Sterimol/B1: 2.88109	Sterimol/B2: 3.12935	Sterimol/B3: 4.50492
Sterimol/B4: 5.76936	Sterimol/L: 20.6793

Surface and Volume Properties
Accessible surface: 639.453	Positive charged surface: 399.465	Negative charged surface: 235.188	Volume: 353
Hydrophobic surface: 568.018	Hydrophilic surface: 71.435

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.