MMsINC Database Search


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MMsINC code: MMs02844989

Type: Neutral
Formula: C₁₉H₁₈ClN₃

SMILES:

Clc1nc(nc(n1)-c1ccc(cc1C)C)-c1ccc(cc1C)C

InChI:

InChI=1/C19H18ClN3/c1-11-5-7-15(13(3)9-11)17-21-18(23-19(20)22-17)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6462 kcal/mol

Physical Properties
Molecular Weight: 323.827 g/mol	logS: -9.05323	SlogP: 5.09268	Reactive groups: 0

Topological Properties
Globularity: 0.0826834	Sterimol/B1: 2.91047	Sterimol/B2: 3.45582	Sterimol/B3: 4.09004
Sterimol/B4: 8.27936	Sterimol/L: 16.7213

Surface and Volume Properties
Accessible surface: 583.392	Positive charged surface: 304.709	Negative charged surface: 272.114	Volume: 317.25
Hydrophobic surface: 554.977	Hydrophilic surface: 28.415

Pharmacophoric Properties
Hydrogen bond donors: 0	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.