MMsINC Database Search


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MMsINC code: MMs00974306

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cccc(Nc2nc3c(ccc(O)c3)c(c2)C)c1C

InChI:

InChI=1/C17H15ClN2O/c1-10-8-17(19-15-5-3-4-14(18)11(15)2)20-16-9-12(21)6-7-13(10)16/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)=84.2369 kcal/mol

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

Topological Properties
Globularity: 0.0323925	Sterimol/B1: 2.28966	Sterimol/B2: 2.64374	Sterimol/B3: 3.21763
Sterimol/B4: 8.17424	Sterimol/L: 15.1118

Surface and Volume Properties
Accessible surface: 520.804	Positive charged surface: 274.741	Negative charged surface: 241.302	Volume: 280.125
Hydrophobic surface: 443.138	Hydrophilic surface: 77.666

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.