MMsINC Database Search


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MMsINC code: MMs00274549

Type: Neutral
Formula: C₁₁H₉ClN₂O

SMILES:

Clc1cc(N)c(Oc2cccnc2)cc1

InChI:

InChI=1/C11H9ClN2O/c12-8-3-4-11(10(13)6-8)15-9-2-1-5-14-7-9/h1-7H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5332 kcal/mol

Physical Properties
Molecular Weight: 220.659 g/mol	logS: -2.36462	SlogP: 3.1095	Reactive groups: 0

Topological Properties
Globularity: 0.0907421	Sterimol/B1: 2.44503	Sterimol/B2: 4.07333	Sterimol/B3: 4.33323
Sterimol/B4: 4.63388	Sterimol/L: 12.8079

Surface and Volume Properties
Accessible surface: 416.742	Positive charged surface: 244.961	Negative charged surface: 171.781	Volume: 197.375
Hydrophobic surface: 340.925	Hydrophilic surface: 75.817

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.