MMsINC Database Search


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MMsINC code: MMs01085469

Type: Neutral
Formula: C₂₁H₁₃BrN₂O₂

SMILES:

Brc1cc2c(c3C=C(c4[nH]c5c(n4)cc(cc5)C)C(Oc3cc2)=O)cc1

InChI:

InChI=1/C21H13BrN2O2/c1-11-2-6-17-18(8-11)24-20(23-17)16-10-15-14-5-4-13(22)9-12(14)3-7-19(15)26-21(16)25/h2-10H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0007 kcal/mol

Physical Properties
Molecular Weight: 405.251 g/mol	logS: -8.2422	SlogP: 5.24662	Reactive groups: 0

Topological Properties
Globularity: 0.00386697	Sterimol/B1: 2.22455	Sterimol/B2: 2.56314	Sterimol/B3: 3.84791
Sterimol/B4: 7.02269	Sterimol/L: 18.108

Surface and Volume Properties
Accessible surface: 606.041	Positive charged surface: 271.15	Negative charged surface: 324.077	Volume: 334.5
Hydrophobic surface: 517.641	Hydrophilic surface: 88.4

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: 0

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Ions/Tautomers related molecules: no related molecules available.