MMsINC Database Search


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MMsINC code: MMs02706156

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O

SMILES:

Clc1c(-c2oc3cc(ccc3n2)C)c(Cl)cc(C)c1N

InChI:

InChI=1/C15H12Cl2N2O/c1-7-3-4-10-11(5-7)20-15(19-10)12-9(16)6-8(2)14(18)13(12)17/h3-6H,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7346 kcal/mol

Physical Properties
Molecular Weight: 307.18 g/mol	logS: -6.5244	SlogP: 5.00064	Reactive groups: 0

Topological Properties
Globularity: 0.00572743	Sterimol/B1: 2.10278	Sterimol/B2: 2.5122	Sterimol/B3: 4.15952
Sterimol/B4: 5.31871	Sterimol/L: 15.7501

Surface and Volume Properties
Accessible surface: 503.568	Positive charged surface: 264.767	Negative charged surface: 238.8	Volume: 265.625
Hydrophobic surface: 438.195	Hydrophilic surface: 65.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.