MMsINC Database Search


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MMsINC code: MMs00174704

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1cc(ccc1C(=O)Nc1cc2nc(oc2cc1)-c1cccnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1467 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -6.62061	SlogP: 5.10392	Reactive groups: 0

Topological Properties
Globularity: 0.00945658	Sterimol/B1: 2.36983	Sterimol/B2: 3.74417	Sterimol/B3: 3.90895
Sterimol/B4: 5.89243	Sterimol/L: 20.2702

Surface and Volume Properties
Accessible surface: 616.258	Positive charged surface: 351.274	Negative charged surface: 264.984	Volume: 326
Hydrophobic surface: 531.915	Hydrophilic surface: 84.343

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.