MMsINC Database Search


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MMsINC code: MMs00047057

Type: Neutral
Formula: C₁₅H₉Cl₂N₃O

SMILES:

Clc1nc(Cl)cc(c1)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C15H9Cl2N3O/c16-13-7-9(8-14(17)20-13)15(21)19-12-5-1-4-11-10(12)3-2-6-18-11/h1-8H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7101 kcal/mol

Physical Properties
Molecular Weight: 318.163 g/mol	logS: -4.77637	SlogP: 4.1889	Reactive groups: 0

Topological Properties
Globularity: 0.0155907	Sterimol/B1: 2.55178	Sterimol/B2: 2.68521	Sterimol/B3: 3.15712
Sterimol/B4: 7.83602	Sterimol/L: 15.3587

Surface and Volume Properties
Accessible surface: 514.133	Positive charged surface: 206.113	Negative charged surface: 302.484	Volume: 268.5
Hydrophobic surface: 431.926	Hydrophilic surface: 82.207

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.