MMsINC Database Search


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MMsINC code: MMs02828368

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₅

SMILES:

Clc1nc(nc(Cl)c1Cc1ccccc1)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H13Cl2N5/c19-15-12(10-11-6-2-1-3-7-11)16(20)24-18(23-15)25-17-21-13-8-4-5-9-14(13)22-17/h1-9H,10H2,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.243 kcal/mol

Physical Properties
Molecular Weight: 370.243 g/mol	logS: -7.42527	SlogP: 4.99407	Reactive groups: 0

Topological Properties
Globularity: 0.057413	Sterimol/B1: 2.26593	Sterimol/B2: 3.26482	Sterimol/B3: 5.39629
Sterimol/B4: 6.82984	Sterimol/L: 17.0073

Surface and Volume Properties
Accessible surface: 578.416	Positive charged surface: 272.279	Negative charged surface: 306.137	Volume: 320.75
Hydrophobic surface: 467.939	Hydrophilic surface: 110.477

Pharmacophoric Properties
Hydrogen bond donors: 3	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.