MMsINC Database Search


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MMsINC code: MMs00758791

Type: Neutral
Formula: C₁₈H₁₄BrN₃O

SMILES:

Brc1cc(\C=C(/C#N)\c2[nH]c3c(n2)cccc3)c(OCC)cc1

InChI:

InChI=1/C18H14BrN3O/c1-2-23-17-8-7-14(19)10-12(17)9-13(11-20)18-21-15-5-3-4-6-16(15)22-18/h3-10H,2H2,1H3,(H,21,22)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5436 kcal/mol

Physical Properties
Molecular Weight: 368.234 g/mol	logS: -5.73862	SlogP: 4.78828	Reactive groups: 0

Topological Properties
Globularity: 0.0267926	Sterimol/B1: 2.09279	Sterimol/B2: 2.783	Sterimol/B3: 3.48159
Sterimol/B4: 10.3211	Sterimol/L: 15.8062

Surface and Volume Properties
Accessible surface: 589.07	Positive charged surface: 300.169	Negative charged surface: 288.901	Volume: 313.125
Hydrophobic surface: 478.062	Hydrophilic surface: 111.008

Pharmacophoric Properties
Hydrogen bond donors: 2	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.