MMsINC Database Search


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MMsINC code: MMs01752516

Type: Neutral
Formula: C₁₈H₁₅ClN₄

SMILES:

Clc1cc2c3ncnc(NCCc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C18H15ClN4/c19-13-6-7-15-14(10-13)16-17(23-15)18(22-11-21-16)20-9-8-12-4-2-1-3-5-12/h1-7,10-11,23H,8-9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1248 kcal/mol

Physical Properties
Molecular Weight: 322.799 g/mol	logS: -5.0645	SlogP: 4.41907	Reactive groups: 0

Topological Properties
Globularity: 0.0345355	Sterimol/B1: 3.6175	Sterimol/B2: 3.61754	Sterimol/B3: 4.53102
Sterimol/B4: 5.15747	Sterimol/L: 19.593

Surface and Volume Properties
Accessible surface: 582.777	Positive charged surface: 319.708	Negative charged surface: 257.111	Volume: 302.375
Hydrophobic surface: 477.857	Hydrophilic surface: 104.92

Pharmacophoric Properties
Hydrogen bond donors: 2	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.