MMsINC Database Search


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MMsINC code: MMs00674075

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₃

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H14ClN3O3/c1-26-16-9-6-13(11-15(16)21)19(25)23-14-7-4-12(5-8-14)20-24-18-17(27-20)3-2-10-22-18/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.1 kcal/mol

Physical Properties
Molecular Weight: 379.803 g/mol	logS: -7.90669	SlogP: 4.8041	Reactive groups: 0

Topological Properties
Globularity: 0.00673114	Sterimol/B1: 2.53308	Sterimol/B2: 3.20481	Sterimol/B3: 3.24785
Sterimol/B4: 5.59854	Sterimol/L: 22.1644

Surface and Volume Properties
Accessible surface: 627.132	Positive charged surface: 358.158	Negative charged surface: 268.974	Volume: 335.25
Hydrophobic surface: 522.554	Hydrophilic surface: 104.578

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.