MMsINC Database Search


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MMsINC code: MMs02610653

Type: Neutral
Formula: C₂₁H₁₆ClN₅

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1cccnc1)-c1cccnc1

InChI:

InChI=1/C21H16ClN5/c22-18-7-5-15(6-8-18)12-25-20-11-19(16-3-1-9-23-13-16)26-21(27-20)17-4-2-10-24-14-17/h1-11,13-14H,12H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5606 kcal/mol

Physical Properties
Molecular Weight: 373.847 g/mol	logS: -5.46221	SlogP: 5.1325	Reactive groups: 0

Topological Properties
Globularity: 0.0394086	Sterimol/B1: 3.58341	Sterimol/B2: 3.61751	Sterimol/B3: 3.61875
Sterimol/B4: 11.0718	Sterimol/L: 17.1888

Surface and Volume Properties
Accessible surface: 646.38	Positive charged surface: 377.562	Negative charged surface: 257.747	Volume: 354.75
Hydrophobic surface: 560.715	Hydrophilic surface: 85.665

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.