MMsINC Database Search


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MMsINC code: MMs00593041

Type: Neutral
Formula: C₁₅H₁₁ClN₂O

SMILES:

Clc1cc(N)ccc1Oc1c2ncccc2ccc1

InChI:

InChI=1/C15H11ClN2O/c16-12-9-11(17)6-7-13(12)19-14-5-1-3-10-4-2-8-18-15(10)14/h1-9H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2994 kcal/mol

Physical Properties
Molecular Weight: 270.719 g/mol	logS: -4.2113	SlogP: 4.2627	Reactive groups: 0

Topological Properties
Globularity: 0.148833	Sterimol/B1: 2.45262	Sterimol/B2: 3.46258	Sterimol/B3: 5.60499
Sterimol/B4: 7.20726	Sterimol/L: 12.9767

Surface and Volume Properties
Accessible surface: 482.384	Positive charged surface: 266.056	Negative charged surface: 211.925	Volume: 247.25
Hydrophobic surface: 411.569	Hydrophilic surface: 70.815

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.