MMsINC Database Search


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MMsINC code: MMs02264359

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₆

SMILES:

Clc1ccc(cc1)-c1nc2c(nc1-c1ccc(Cl)cc1)nc(nc2N)N

InChI:

InChI=1/C18H12Cl2N6/c19-11-5-1-9(2-6-11)13-14(10-3-7-12(20)8-4-10)24-17-15(23-13)16(21)25-18(22)26-17/h1-8H,(H4,21,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4703 kcal/mol

Physical Properties
Molecular Weight: 383.242 g/mol	logS: -7.4377	SlogP: 4.225	Reactive groups: 0

Topological Properties
Globularity: 0.049931	Sterimol/B1: 2.62588	Sterimol/B2: 3.19724	Sterimol/B3: 3.70689
Sterimol/B4: 8.26512	Sterimol/L: 15.268

Surface and Volume Properties
Accessible surface: 588.946	Positive charged surface: 297.875	Negative charged surface: 286.839	Volume: 324.625
Hydrophobic surface: 363.297	Hydrophilic surface: 225.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.