MMsINC Database Search


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MMsINC code: MMs00867801

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccccc1-c1nc(Nc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C21H16ClN3O/c1-26-15-12-10-14(11-13-15)23-21-17-7-3-5-9-19(17)24-20(25-21)16-6-2-4-8-18(16)22/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)=110.687 kcal/mol

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

Topological Properties
Globularity: 0.0296911	Sterimol/B1: 2.53591	Sterimol/B2: 3.90929	Sterimol/B3: 5.11498
Sterimol/B4: 7.8613	Sterimol/L: 16.1526

Surface and Volume Properties
Accessible surface: 589.762	Positive charged surface: 338.03	Negative charged surface: 242.069	Volume: 336.625
Hydrophobic surface: 541.38	Hydrophilic surface: 48.382

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.