MMsINC Database Search


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MMsINC code: MMs02613577

Type: Neutral
Formula: C₂₁H₁₆ClN₅

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ncccc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3074 kcal/mol

Physical Properties
Molecular Weight: 373.847 g/mol	logS: -5.43101	SlogP: 5.1325	Reactive groups: 0

Topological Properties
Globularity: 0.0392224	Sterimol/B1: 3.60563	Sterimol/B2: 3.61632	Sterimol/B3: 3.62091
Sterimol/B4: 10.9959	Sterimol/L: 17.3195

Surface and Volume Properties
Accessible surface: 652.83	Positive charged surface: 377.131	Negative charged surface: 270.163	Volume: 351.625
Hydrophobic surface: 567.536	Hydrophilic surface: 85.294

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.