MMsINC Database Search


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MMsINC code: MMs00651110

Type: Neutral
Formula: C₂₁H₁₃Cl₂N₃O

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cccc2)c(c1)C(=O)Nc1cccnc1

InChI:

InChI=1/C21H13Cl2N3O/c22-17-8-7-13(10-18(17)23)20-11-16(15-5-1-2-6-19(15)26-20)21(27)25-14-4-3-9-24-12-14/h1-12H,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.731 kcal/mol

Physical Properties
Molecular Weight: 394.261 g/mol	logS: -6.54903	SlogP: 5.8559	Reactive groups: 0

Topological Properties
Globularity: 0.0106567	Sterimol/B1: 2.6007	Sterimol/B2: 2.80944	Sterimol/B3: 2.85
Sterimol/B4: 11.3861	Sterimol/L: 16.9322

Surface and Volume Properties
Accessible surface: 621.379	Positive charged surface: 290.666	Negative charged surface: 319.642	Volume: 344.5
Hydrophobic surface: 557.961	Hydrophilic surface: 63.418

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.