MMsINC Database Search


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MMsINC code: MMs03345876

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O

SMILES:

Clc1cc(N=Nc2cc(ccc2O)C)cc(Cl)c1

InChI:

InChI=1/C13H10Cl2N2O/c1-8-2-3-13(18)12(4-8)17-16-11-6-9(14)5-10(15)7-11/h2-7,18H,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1546 kcal/mol

Physical Properties
Molecular Weight: 281.142 g/mol	logS: -4.85823	SlogP: 5.42282	Reactive groups: 0

Topological Properties
Globularity: 0.00647274	Sterimol/B1: 2.10169	Sterimol/B2: 2.50116	Sterimol/B3: 2.8101
Sterimol/B4: 6.83081	Sterimol/L: 14.0989

Surface and Volume Properties
Accessible surface: 497.922	Positive charged surface: 210.168	Negative charged surface: 287.754	Volume: 243.125
Hydrophobic surface: 452.795	Hydrophilic surface: 45.127

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.