MMsINC Database Search


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MMsINC code: MMs01804970

Type: Neutral
Formula: C₂₀H₁₃BrN₂O₃

SMILES:

Brc1cc(ccc1O)-c1oc2c(n1)cc(NC(=O)c1ccccc1)cc2

InChI:

InChI=1/C20H13BrN2O3/c21-15-10-13(6-8-17(15)24)20-23-16-11-14(7-9-18(16)26-20)22-19(25)12-4-2-1-3-5-12/h1-11,24H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4988 kcal/mol

Physical Properties
Molecular Weight: 409.239 g/mol	logS: -7.39898	SlogP: 5.2152	Reactive groups: 0

Topological Properties
Globularity: 0.00899243	Sterimol/B1: 2.56506	Sterimol/B2: 2.94565	Sterimol/B3: 4.79337
Sterimol/B4: 6.37992	Sterimol/L: 20.0249

Surface and Volume Properties
Accessible surface: 624.359	Positive charged surface: 301.268	Negative charged surface: 323.09	Volume: 333.25
Hydrophobic surface: 505.646	Hydrophilic surface: 118.713

Pharmacophoric Properties
Hydrogen bond donors: 2	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.