MMsINC Database Search


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MMsINC code: MMs00087242

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CO)cccc2

InChI:

InChI=1/C15H13ClN2O/c16-12-7-5-11(6-8-12)9-18-14-4-2-1-3-13(14)17-15(18)10-19/h1-8,19H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2628 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -3.80362	SlogP: 3.7631	Reactive groups: 0

Topological Properties
Globularity: 0.13867	Sterimol/B1: 3.14661	Sterimol/B2: 3.82847	Sterimol/B3: 4.30975
Sterimol/B4: 7.13357	Sterimol/L: 13.3174

Surface and Volume Properties
Accessible surface: 485.072	Positive charged surface: 245.338	Negative charged surface: 239.734	Volume: 254.875
Hydrophobic surface: 387.06	Hydrophilic surface: 98.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.