MMsINC Database Search


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MMsINC code: MMs00864687

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1cc(ccc1C(=O)Nc1cc2nc(oc2cc1)-c1ccncc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1769 kcal/mol

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

Topological Properties
Globularity: 0.00995933	Sterimol/B1: 2.37817	Sterimol/B2: 3.77922	Sterimol/B3: 4.06436
Sterimol/B4: 5.95705	Sterimol/L: 20.1152

Surface and Volume Properties
Accessible surface: 614.104	Positive charged surface: 351.97	Negative charged surface: 262.135	Volume: 329.625
Hydrophobic surface: 530.399	Hydrophilic surface: 83.705

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.