MMsINC Database Search


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MMsINC code: MMs02558132

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)COc1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C21H16ClN3O/c22-16-7-5-15(6-8-16)13-26-18-11-9-17(10-12-18)25-21-19-3-1-2-4-20(19)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)=94.7298 kcal/mol

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

Topological Properties
Globularity: 0.0258219	Sterimol/B1: 3.08157	Sterimol/B2: 3.22536	Sterimol/B3: 3.56694
Sterimol/B4: 5.99578	Sterimol/L: 21.6131

Surface and Volume Properties
Accessible surface: 628.795	Positive charged surface: 333.618	Negative charged surface: 290.171	Volume: 338.125
Hydrophobic surface: 546.726	Hydrophilic surface: 82.069

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.