MMsINC Database Search


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MMsINC code: MMs02096966

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1cc2ncnc(Nc3ccc(OC)cc3C)c2cc1

InChI:

InChI=1/C16H14ClN3O/c1-10-7-12(21-2)4-6-14(10)20-16-13-5-3-11(17)8-15(13)18-9-19-16/h3-9H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0884 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -5.01114	SlogP: 4.34382	Reactive groups: 0

Topological Properties
Globularity: 0.021059	Sterimol/B1: 2.04368	Sterimol/B2: 2.30785	Sterimol/B3: 3.26172
Sterimol/B4: 7.95907	Sterimol/L: 17.2997

Surface and Volume Properties
Accessible surface: 523.341	Positive charged surface: 309.113	Negative charged surface: 209.06	Volume: 276.375
Hydrophobic surface: 448.847	Hydrophilic surface: 74.494

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.