MMsINC Database Search


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MMsINC code: MMs01350101

Type: Neutral
Formula: C₁₈H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)CCNc1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C18H14ClN3O/c19-13-7-5-12(6-8-13)9-10-20-18-17-16(21-11-22-18)14-3-1-2-4-15(14)23-17/h1-8,11H,9-10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2041 kcal/mol

Physical Properties
Molecular Weight: 323.783 g/mol	logS: -6.21993	SlogP: 4.68397	Reactive groups: 0

Topological Properties
Globularity: 0.0349822	Sterimol/B1: 3.61767	Sterimol/B2: 3.61977	Sterimol/B3: 4.30255
Sterimol/B4: 5.40036	Sterimol/L: 19.5786

Surface and Volume Properties
Accessible surface: 575.233	Positive charged surface: 327.606	Negative charged surface: 241.784	Volume: 297.75
Hydrophobic surface: 476.134	Hydrophilic surface: 99.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.