MMsINC Database Search


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MMsINC code: MMs00997408

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₃

SMILES:

Clc1ccccc1-c1nc(Nc2cc(Cl)c(cc2)C)c2c(n1)cccc2

InChI:

InChI=1/C21H15Cl2N3/c1-13-10-11-14(12-18(13)23)24-21-16-7-3-5-9-19(16)25-20(26-21)15-6-2-4-8-17(15)22/h2-12H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.266 kcal/mol

Physical Properties
Molecular Weight: 380.278 g/mol	logS: -8.38071	SlogP: 6.65562	Reactive groups: 0

Topological Properties
Globularity: 0.0310939	Sterimol/B1: 3.1426	Sterimol/B2: 3.5777	Sterimol/B3: 5.32257
Sterimol/B4: 8.12665	Sterimol/L: 15.121

Surface and Volume Properties
Accessible surface: 569.69	Positive charged surface: 282.951	Negative charged surface: 278.488	Volume: 344.75
Hydrophobic surface: 533.585	Hydrophilic surface: 36.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.