MMsINC Database Search


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MMsINC code: MMs00155898

Type: Neutral
Formula: C₂₀H₁₃BrN₂O₂

SMILES:

Brc1cc(\C=N\c2cc(ccc2)-c2oc3c(n2)cccc3)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7092 kcal/mol

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

Topological Properties
Globularity: 0.0191948	Sterimol/B1: 3.48051	Sterimol/B2: 3.70866	Sterimol/B3: 3.78079
Sterimol/B4: 6.64229	Sterimol/L: 19.9167

Surface and Volume Properties
Accessible surface: 615.81	Positive charged surface: 301.023	Negative charged surface: 314.787	Volume: 329.125
Hydrophobic surface: 524.983	Hydrophilic surface: 90.827

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.