MMsINC Database Search


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MMsINC code: MMs01531451

Type: Tautomer
Formula: C₁₈H₁₅ClN₈

SMILES:

Clc1n(nc(C)c1\C=N\Nc1nnc(-n2ccnc2)cc1)-c1ccccc1

InChI:

InChI=1/C18H15ClN8/c1-13-15(18(19)27(25-13)14-5-3-2-4-6-14)11-21-22-16-7-8-17(24-23-16)26-10-9-20-12-26/h2-12H,1H3,(H,22,23)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.281 kcal/mol

Physical Properties
Molecular Weight: 378.827 g/mol	logS: -4.19905	SlogP: 3.25582	Reactive groups: 0

Topological Properties
Globularity: 0.00975973	Sterimol/B1: 1.97589	Sterimol/B2: 2.66236	Sterimol/B3: 2.89267
Sterimol/B4: 9.72115	Sterimol/L: 18.5019

Surface and Volume Properties
Accessible surface: 636.219	Positive charged surface: 360.718	Negative charged surface: 275.501	Volume: 342.125
Hydrophobic surface: 498.405	Hydrophilic surface: 137.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01531450
ENAMINE-ZINC04135526