MMsINC Database Search


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MMsINC code: MMs00689931

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2ccccc2C)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C20H14ClN3O2/c1-12-5-2-3-6-14(12)19(25)23-13-8-9-16(21)15(11-13)20-24-18-17(26-20)7-4-10-22-18/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.771 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -8.33023	SlogP: 5.10392	Reactive groups: 0

Topological Properties
Globularity: 0.0135113	Sterimol/B1: 2.55558	Sterimol/B2: 2.6848	Sterimol/B3: 3.423
Sterimol/B4: 8.78268	Sterimol/L: 18.0766

Surface and Volume Properties
Accessible surface: 601.142	Positive charged surface: 331.052	Negative charged surface: 270.09	Volume: 324.5
Hydrophobic surface: 520.297	Hydrophilic surface: 80.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.