MMsINC Database Search


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MMsINC code: MMs02370394

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1c2c(nc3c1cccc3)C=1N(C2)C(=O)C2=C(C=1)C(CC)C(OC2)O

InChI:

InChI=1/C20H17ClN2O3/c1-2-10-12-7-16-18-13(17(21)11-5-3-4-6-15(11)22-18)8-23(16)19(24)14(12)9-26-20(10)25/h3-7,10,20,25H,2,8-9H2,1H3/t10-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4037 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -4.83696	SlogP: 3.5227	Reactive groups: 0

Topological Properties
Globularity: 0.0174428	Sterimol/B1: 2.3633	Sterimol/B2: 2.77993	Sterimol/B3: 3.16066
Sterimol/B4: 8.2809	Sterimol/L: 16.8818

Surface and Volume Properties
Accessible surface: 567.005	Positive charged surface: 338.483	Negative charged surface: 223.358	Volume: 326.625
Hydrophobic surface: 415.537	Hydrophilic surface: 151.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.