MMsINC Database Search


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MMsINC code: MMs01744952

Type: Neutral
Formula: C₂₀H₁₄ClN₃O

SMILES:

Clc1cc(C)c(Oc2nc(nc3c2cccc3)-c2ccncc2)cc1

InChI:

InChI=1/C20H14ClN3O/c1-13-12-15(21)6-7-18(13)25-20-16-4-2-3-5-17(16)23-19(24-20)14-8-10-22-11-9-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.978 kcal/mol

Physical Properties
Molecular Weight: 347.805 g/mol	logS: -6.55067	SlogP: 5.44592	Reactive groups: 0

Topological Properties
Globularity: 0.14112	Sterimol/B1: 2.25435	Sterimol/B2: 3.31237	Sterimol/B3: 6.11748
Sterimol/B4: 9.19281	Sterimol/L: 15.3409

Surface and Volume Properties
Accessible surface: 578.848	Positive charged surface: 314.086	Negative charged surface: 255.581	Volume: 322.875
Hydrophobic surface: 537.098	Hydrophilic surface: 41.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.