MMsINC Database Search


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MMsINC code: MMs03807390

Type: Neutral
Formula: C₁₈H₁₃ClN₄

SMILES:

Clc1nc2c(ncnc2-c2ccccc2)n1Cc1ccccc1

InChI:

InChI=1/C18H13ClN4/c19-18-22-16-15(14-9-5-2-6-10-14)20-12-21-17(16)23(18)11-13-7-3-1-4-8-13/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3353 kcal/mol

Physical Properties
Molecular Weight: 320.783 g/mol	logS: -6.86506	SlogP: 4.4614	Reactive groups: 0

Topological Properties
Globularity: 0.103062	Sterimol/B1: 2.33506	Sterimol/B2: 4.73386	Sterimol/B3: 5.58986
Sterimol/B4: 5.66181	Sterimol/L: 15.3796

Surface and Volume Properties
Accessible surface: 545.562	Positive charged surface: 295.015	Negative charged surface: 245.812	Volume: 296.625
Hydrophobic surface: 462.076	Hydrophilic surface: 83.486

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.