MMsINC Database Search


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MMsINC code: MMs00103157

Type: Tautomer
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(cc1)CN(Cc1ccccc1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C19H16ClN5/c20-16-8-6-15(7-9-16)11-25(10-14-4-2-1-3-5-14)19-17-18(22-12-21-17)23-13-24-19/h1-9,12-13H,10-11H2,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.243 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -5.9807	SlogP: 4.7459	Reactive groups: 0

Topological Properties
Globularity: 0.286686	Sterimol/B1: 3.71144	Sterimol/B2: 3.82368	Sterimol/B3: 5.5937
Sterimol/B4: 6.02448	Sterimol/L: 14.9279

Surface and Volume Properties
Accessible surface: 569.11	Positive charged surface: 351.744	Negative charged surface: 217.366	Volume: 324.875
Hydrophobic surface: 478.57	Hydrophilic surface: 90.54

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:

MMs00103156
ASINEX-ZINC00266358