MMsINC Database Search


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MMsINC code: MMs00974307

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cccc(Nc2nc3c(c(c2)C)c(O)ccc3)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5991 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.91173	SlogP: 4.95424	Reactive groups: 0

Topological Properties
Globularity: 0.0317833	Sterimol/B1: 2.34266	Sterimol/B2: 2.46323	Sterimol/B3: 3.34554
Sterimol/B4: 7.58795	Sterimol/L: 14.9884

Surface and Volume Properties
Accessible surface: 516.321	Positive charged surface: 272.873	Negative charged surface: 237.432	Volume: 277.875
Hydrophobic surface: 455.87	Hydrophilic surface: 60.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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.