MMsINC Database Search


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MMsINC code: MMs00523388

Type: Tautomer
Formula: C₁₅H₁₁ClN₆

SMILES:

Clc1ccccc1-n1nnc(-c2[nH]c3c(n2)cccc3)c1N

InChI:

InChI=1/C15H11ClN6/c16-9-5-1-4-8-12(9)22-14(17)13(20-21-22)15-18-10-6-2-3-7-11(10)19-15/h1-8H,17H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6412 kcal/mol

Physical Properties
Molecular Weight: 310.748 g/mol	logS: -4.89964	SlogP: 3.0462	Reactive groups: 0

Topological Properties
Globularity: 0.0195071	Sterimol/B1: 2.88296	Sterimol/B2: 3.41771	Sterimol/B3: 4.13625
Sterimol/B4: 4.49423	Sterimol/L: 17.1048

Surface and Volume Properties
Accessible surface: 524.375	Positive charged surface: 253.813	Negative charged surface: 270.563	Volume: 273
Hydrophobic surface: 401.967	Hydrophilic surface: 122.408

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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Parent related molecule:

MMs00523387
CHEMBLOCK-ZINC01430271