MMsINC Database Search


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MMsINC code: MMs00151791

Type: Neutral
Formula: C₂₀H₁₃BrN₂O₂

SMILES:

Brc1cc(ccc1)-c1oc2c(n1)cc(\N=C\c1ccccc1O)cc2

InChI:

InChI=1/C20H13BrN2O2/c21-15-6-3-5-13(10-15)20-23-17-11-16(8-9-19(17)25-20)22-12-14-4-1-2-7-18(14)24/h1-12,24H/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5069 kcal/mol

Physical Properties
Molecular Weight: 393.24 g/mol	logS: -7.35373	SlogP: 5.7135	Reactive groups: 0

Topological Properties
Globularity: 0.0174817	Sterimol/B1: 2.097	Sterimol/B2: 4.2431	Sterimol/B3: 4.28969
Sterimol/B4: 5.92591	Sterimol/L: 19.9435

Surface and Volume Properties
Accessible surface: 624.939	Positive charged surface: 310.47	Negative charged surface: 314.469	Volume: 328.25
Hydrophobic surface: 535.555	Hydrophilic surface: 89.384

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.