MMsINC Database Search


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MMsINC code: MMs02610794

Type: Neutral
Formula: C₂₁H₁₆ClN₅

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ccncc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.295 kcal/mol

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

Topological Properties
Globularity: 0.039505	Sterimol/B1: 2.42078	Sterimol/B2: 4.81683	Sterimol/B3: 7.19523
Sterimol/B4: 7.28595	Sterimol/L: 17.7502

Surface and Volume Properties
Accessible surface: 645.262	Positive charged surface: 385.351	Negative charged surface: 249.297	Volume: 348.25
Hydrophobic surface: 552.918	Hydrophilic surface: 92.344

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.