MMsINC Database Search


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MMsINC code: MMs00689776

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₃

SMILES:

Clc1ccccc1OCC(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H14ClN3O3/c21-15-7-1-2-8-16(15)26-12-18(25)23-14-6-3-5-13(11-14)20-24-19-17(27-20)9-4-10-22-19/h1-11H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.586 kcal/mol

Physical Properties
Molecular Weight: 379.803 g/mol	logS: -7.93313	SlogP: 4.5607	Reactive groups: 0

Topological Properties
Globularity: 0.0125652	Sterimol/B1: 2.097	Sterimol/B2: 4.25704	Sterimol/B3: 5.59082
Sterimol/B4: 6.77652	Sterimol/L: 19.1252

Surface and Volume Properties
Accessible surface: 639.098	Positive charged surface: 350.527	Negative charged surface: 288.57	Volume: 335.625
Hydrophobic surface: 527.947	Hydrophilic surface: 111.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.