MMsINC Database Search


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MMsINC code: MMs00078699

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1ccc(N)cc1-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C14H11ClN2O/c1-8-2-5-12-13(6-8)18-14(17-12)10-7-9(16)3-4-11(10)15/h2-7H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.714 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -5.62964	SlogP: 4.03882	Reactive groups: 0

Topological Properties
Globularity: 0.00365983	Sterimol/B1: 2.10328	Sterimol/B2: 2.51227	Sterimol/B3: 4.42878
Sterimol/B4: 4.94302	Sterimol/L: 14.9185

Surface and Volume Properties
Accessible surface: 472.205	Positive charged surface: 259.307	Negative charged surface: 212.898	Volume: 236
Hydrophobic surface: 381.436	Hydrophilic surface: 90.769

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.