MMsINC Database Search


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MMsINC code: MMs00867936

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccccc1COc1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C21H16ClN3O/c22-19-7-3-1-5-15(19)13-26-17-11-9-16(10-12-17)25-21-18-6-2-4-8-20(18)23-14-24-21/h1-12,14H,13H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6145 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -6.61857	SlogP: 5.8722	Reactive groups: 0

Topological Properties
Globularity: 0.0108379	Sterimol/B1: 2.28828	Sterimol/B2: 3.27802	Sterimol/B3: 3.3463
Sterimol/B4: 6.26596	Sterimol/L: 20.432

Surface and Volume Properties
Accessible surface: 617.278	Positive charged surface: 328.087	Negative charged surface: 284.627	Volume: 339
Hydrophobic surface: 540.262	Hydrophilic surface: 77.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.