MMsINC Database Search


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MMsINC code: MMs02173291

Type: Neutral
Formula: C₁₄H₉Cl₂N₃O

SMILES:

Clc1cc(N/C(/Oc2ccccc2)=N/C#N)cc(Cl)c1

InChI:

InChI=1/C14H9Cl2N3O/c15-10-6-11(16)8-12(7-10)19-14(18-9-17)20-13-4-2-1-3-5-13/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1624 kcal/mol

Physical Properties
Molecular Weight: 306.152 g/mol	logS: -5.3928	SlogP: 4.32138	Reactive groups: 0

Topological Properties
Globularity: 0.0881739	Sterimol/B1: 3.48263	Sterimol/B2: 3.598	Sterimol/B3: 4.66209
Sterimol/B4: 7.25559	Sterimol/L: 15.1706

Surface and Volume Properties
Accessible surface: 522.801	Positive charged surface: 209.94	Negative charged surface: 312.86	Volume: 265.375
Hydrophobic surface: 418.84	Hydrophilic surface: 103.961

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.