MMsINC Database Search


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MMsINC code: MMs00848592

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc(Nc2nc3c(cccc3)c(c2)C)ccc1OC

InChI:

InChI=1/C17H15ClN2O/c1-11-9-17(20-15-6-4-3-5-13(11)15)19-12-7-8-16(21-2)14(18)10-12/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)=88.5163 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -5.16359	SlogP: 4.94882	Reactive groups: 0

Topological Properties
Globularity: 0.0238246	Sterimol/B1: 2.39622	Sterimol/B2: 2.94	Sterimol/B3: 3.62425
Sterimol/B4: 7.50786	Sterimol/L: 15.4341

Surface and Volume Properties
Accessible surface: 528.169	Positive charged surface: 303.214	Negative charged surface: 219.941	Volume: 282
Hydrophobic surface: 486.678	Hydrophilic surface: 41.491

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.