MMsINC Database Search


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MMsINC code: MMs02101384

Type: Tautomer
Formula: C₂₂H₂₀ClN₅

SMILES:

Clc1ccc(cc1)-c1nc(nc(N2CCN(CC2)C)c1C#N)-c1ccccc1

InChI:

InChI=1/C22H20ClN5/c1-27-11-13-28(14-12-27)22-19(15-24)20(16-7-9-18(23)10-8-16)25-21(26-22)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.076 kcal/mol

Physical Properties
Molecular Weight: 389.89 g/mol	logS: -6.7392	SlogP: 4.08748	Reactive groups: 0

Topological Properties
Globularity: 0.0637183	Sterimol/B1: 3.54796	Sterimol/B2: 3.63578	Sterimol/B3: 5.52852
Sterimol/B4: 9.09071	Sterimol/L: 16.6634

Surface and Volume Properties
Accessible surface: 657.98	Positive charged surface: 387.529	Negative charged surface: 262.352	Volume: 373
Hydrophobic surface: 575.363	Hydrophilic surface: 82.617

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02101383
KEYORGANICS-ZINC01393437