MMsINC Database Search


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MMsINC code: MMs02652056

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc(Nc2cc(nc3c2cccc3)C)c(OC)cc1

InChI:

InChI=1/C17H15ClN2O/c1-11-9-15(13-5-3-4-6-14(13)19-11)20-16-10-12(18)7-8-17(16)21-2/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.269 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.6918	SlogP: 4.94882	Reactive groups: 0

Topological Properties
Globularity: 0.0773127	Sterimol/B1: 2.0134	Sterimol/B2: 2.56547	Sterimol/B3: 4.97841
Sterimol/B4: 8.50039	Sterimol/L: 13.4898

Surface and Volume Properties
Accessible surface: 531.553	Positive charged surface: 302.704	Negative charged surface: 223.259	Volume: 281.25
Hydrophobic surface: 499.422	Hydrophilic surface: 32.131

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.