MMsINC Database Search


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MMsINC code: MMs01751571

Type: Neutral
Formula: C₁₈H₁₅ClN₄

SMILES:

Clc1ccccc1CNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C18H15ClN4/c1-11-6-7-15-13(8-11)16-17(23-15)18(22-10-21-16)20-9-12-4-2-3-5-14(12)19/h2-8,10,23H,9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7901 kcal/mol

Physical Properties
Molecular Weight: 322.799 g/mol	logS: -5.47695	SlogP: 4.95142	Reactive groups: 0

Topological Properties
Globularity: 0.0391062	Sterimol/B1: 3.52407	Sterimol/B2: 4.04549	Sterimol/B3: 4.71031
Sterimol/B4: 6.26566	Sterimol/L: 17.1794

Surface and Volume Properties
Accessible surface: 574.128	Positive charged surface: 320.904	Negative charged surface: 247.596	Volume: 300.875
Hydrophobic surface: 475.851	Hydrophilic surface: 98.277

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.