MMsINC Database Search


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MMsINC code: MMs02125376

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₂

SMILES:

Clc1cc(Nc2ncnc3c2cc(OC)c(OC)c3)ccc1

InChI:

InChI=1/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/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)=89.4925 kcal/mol

Physical Properties
Molecular Weight: 315.76 g/mol	logS: -4.90105	SlogP: 4.044	Reactive groups: 0

Topological Properties
Globularity: 0.0232998	Sterimol/B1: 2.40724	Sterimol/B2: 3.02197	Sterimol/B3: 3.14344
Sterimol/B4: 8.67353	Sterimol/L: 16.3705

Surface and Volume Properties
Accessible surface: 545.132	Positive charged surface: 350.246	Negative charged surface: 188.942	Volume: 284.625
Hydrophobic surface: 454.81	Hydrophilic surface: 90.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.