MMsINC Database Search


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MMsINC code: MMs02041174

Type: Neutral
Formula: C₂₀H₁₈ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3Nc2cc(C)c(cc2)C)c(cc1)C

InChI:

InChI=1/C20H18ClN5/c1-12-5-7-16(8-14(12)3)25-19-17-10-24-26(20(17)23-11-22-19)18-9-15(21)6-4-13(18)2/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)=113.66 kcal/mol

Physical Properties
Molecular Weight: 363.852 g/mol	logS: -6.82701	SlogP: 5.13776	Reactive groups: 0

Topological Properties
Globularity: 0.0204188	Sterimol/B1: 2.72854	Sterimol/B2: 3.4204	Sterimol/B3: 4.33703
Sterimol/B4: 5.49206	Sterimol/L: 18.2831

Surface and Volume Properties
Accessible surface: 622.773	Positive charged surface: 359.805	Negative charged surface: 257.204	Volume: 341.25
Hydrophobic surface: 552.875	Hydrophilic surface: 69.898

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.