MMsINC Database Search


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MMsINC code: MMs02818508

Type: Neutral
Formula: C₁₇H₁₁BrN₂O

SMILES:

Brc1ccc(cc1)COc1cc2c(cc1)ccnc2C#N

InChI:

InChI=1/C17H11BrN2O/c18-14-4-1-12(2-5-14)11-21-15-6-3-13-7-8-20-17(10-19)16(13)9-15/h1-9H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2657 kcal/mol

Physical Properties
Molecular Weight: 339.192 g/mol	logS: -5.41714	SlogP: 4.71438	Reactive groups: 0

Topological Properties
Globularity: 0.0525949	Sterimol/B1: 2.42087	Sterimol/B2: 4.1184	Sterimol/B3: 4.81574
Sterimol/B4: 6.21009	Sterimol/L: 17.6982

Surface and Volume Properties
Accessible surface: 540.714	Positive charged surface: 246.281	Negative charged surface: 284.589	Volume: 282.5
Hydrophobic surface: 435.332	Hydrophilic surface: 105.382

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.