MMsINC Database Search


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MMsINC code: MMs00981319

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O

SMILES:

Clc1c2CCCc2nc2c1ccc(c2)C(=O)Nc1ncc(Cl)cc1

InChI:

InChI=1/C18H13Cl2N3O/c19-11-5-7-16(21-9-11)23-18(24)10-4-6-13-15(8-10)22-14-3-1-2-12(14)17(13)20/h4-9H,1-3H2,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0138 kcal/mol

Physical Properties
Molecular Weight: 358.228 g/mol	logS: -5.0387	SlogP: 4.67754	Reactive groups: 0

Topological Properties
Globularity: 0.00703283	Sterimol/B1: 2.50249	Sterimol/B2: 3.03711	Sterimol/B3: 3.70166
Sterimol/B4: 5.67657	Sterimol/L: 19.4035

Surface and Volume Properties
Accessible surface: 573.336	Positive charged surface: 293.307	Negative charged surface: 274.493	Volume: 310.75
Hydrophobic surface: 502.722	Hydrophilic surface: 70.614

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.