MMsINC Database Search


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MMsINC code: MMs00047766

Type: Neutral
Formula: C₁₂H₈Cl₂N₄O₂

SMILES:

ClCc1onc(n1)-c1ccc(cc1)-c1nc(on1)CCl

InChI:

InChI=1/C12H8Cl2N4O2/c13-5-9-15-11(17-19-9)7-1-2-8(4-3-7)12-16-10(6-14)20-18-12/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.404 kcal/mol

Physical Properties
Molecular Weight: 311.128 g/mol	logS: -6.46026	SlogP: 3.797	Reactive groups: 1

Topological Properties
Globularity: 0.0130625	Sterimol/B1: 2.4202	Sterimol/B2: 3.60399	Sterimol/B3: 3.63184
Sterimol/B4: 5.07475	Sterimol/L: 17.4883

Surface and Volume Properties
Accessible surface: 513.168	Positive charged surface: 210.567	Negative charged surface: 302.602	Volume: 247.125
Hydrophobic surface: 248.294	Hydrophilic surface: 264.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.