MMsINC Database Search


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MMsINC code: MMs02203925

Type: Neutral
Formula: C₁₄H₉Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1\C=N\Nc1oc2c(n1)cccc2

InChI:

InChI=1/C14H9Cl2N3O/c15-10-6-5-9(11(16)7-10)8-17-19-14-18-12-3-1-2-4-13(12)20-14/h1-8H,(H,18,19)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1676 kcal/mol

Physical Properties
Molecular Weight: 306.152 g/mol	logS: -5.70724	SlogP: 4.5806	Reactive groups: 0

Topological Properties
Globularity: 3.85114e-07	Sterimol/B1: 2.09924	Sterimol/B2: 2.10142	Sterimol/B3: 4.06786
Sterimol/B4: 4.0974	Sterimol/L: 17.3924

Surface and Volume Properties
Accessible surface: 517.095	Positive charged surface: 245.938	Negative charged surface: 271.158	Volume: 258.625
Hydrophobic surface: 421.345	Hydrophilic surface: 95.75

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.