MMsINC Database Search


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MMsINC code: MMs03192251

Type: Neutral
Formula: C₁₈H₁₄BrN₃O

SMILES:

Brc1cc(ccc1OCC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14BrN3O/c1-2-23-17-8-7-12(10-14(17)19)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)=84.998 kcal/mol

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

Topological Properties
Globularity: 0.0801221	Sterimol/B1: 2.74668	Sterimol/B2: 4.46127	Sterimol/B3: 4.97375
Sterimol/B4: 7.14089	Sterimol/L: 13.8857

Surface and Volume Properties
Accessible surface: 569.251	Positive charged surface: 289.578	Negative charged surface: 279.673	Volume: 312.5
Hydrophobic surface: 448.053	Hydrophilic surface: 121.198

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.