MMsINC Database Search


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MMsINC code: MMs00707210

Type: Neutral
Formula: C₂₁H₁₆BrN₃O

SMILES:

Brc1ccc(cc1)-c1nc(Nc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C21H16BrN3O/c1-26-17-12-10-16(11-13-17)23-21-18-4-2-3-5-19(18)24-20(25-21)14-6-8-15(22)9-7-14/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3017 kcal/mol

Physical Properties
Molecular Weight: 406.283 g/mol	logS: -7.89243	SlogP: 5.8115	Reactive groups: 0

Topological Properties
Globularity: 0.0318488	Sterimol/B1: 2.52848	Sterimol/B2: 3.64918	Sterimol/B3: 4.79193
Sterimol/B4: 9.3186	Sterimol/L: 16.1006

Surface and Volume Properties
Accessible surface: 616.631	Positive charged surface: 314.234	Negative charged surface: 291.024	Volume: 349.375
Hydrophobic surface: 562.672	Hydrophilic surface: 53.959

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.