MMsINC Database Search


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MMsINC code: MMs02100746

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1Oc1nc2c(cc1)c(ncc2)C

InChI:

InChI=1/C15H10Cl2N2O/c1-9-11-3-5-15(19-13(11)6-7-18-9)20-14-4-2-10(16)8-12(14)17/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7643 kcal/mol

Physical Properties
Molecular Weight: 305.164 g/mol	logS: -4.59122	SlogP: 5.03732	Reactive groups: 0

Topological Properties
Globularity: 0.0825678	Sterimol/B1: 3.60634	Sterimol/B2: 4.37548	Sterimol/B3: 4.88755
Sterimol/B4: 5.41927	Sterimol/L: 15.191

Surface and Volume Properties
Accessible surface: 505.507	Positive charged surface: 240.27	Negative charged surface: 259.682	Volume: 264.5
Hydrophobic surface: 483.51	Hydrophilic surface: 21.997

Pharmacophoric Properties
Hydrogen bond donors: 0	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.