MMsINC Database Search


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MMsINC code: MMs00189152

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1cc2c(nc(nc2-c2ccccc2)Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H16ClN3O/c1-26-17-10-8-16(9-11-17)23-21-24-19-12-7-15(22)13-18(19)20(25-21)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8326 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -7.53633	SlogP: 5.7024	Reactive groups: 0

Topological Properties
Globularity: 0.0286343	Sterimol/B1: 2.71287	Sterimol/B2: 3.34207	Sterimol/B3: 4.56379
Sterimol/B4: 6.73207	Sterimol/L: 18.3963

Surface and Volume Properties
Accessible surface: 610.068	Positive charged surface: 338.754	Negative charged surface: 264.311	Volume: 340.5
Hydrophobic surface: 544.65	Hydrophilic surface: 65.418

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.