MMsINC Database Search


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MMsINC code: MMs00800814

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)c1cc(OC)ccc1)-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.671 kcal/mol

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

Topological Properties
Globularity: 0.0109345	Sterimol/B1: 2.0948	Sterimol/B2: 3.05307	Sterimol/B3: 3.26408
Sterimol/B4: 9.35691	Sterimol/L: 18.4713

Surface and Volume Properties
Accessible surface: 628.569	Positive charged surface: 358.266	Negative charged surface: 270.303	Volume: 335.375
Hydrophobic surface: 523.247	Hydrophilic surface: 105.322

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.