MMsINC Database Search


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MMsINC code: MMs02105035

Type: Neutral
Formula: C₁₆H₁₄BrN₃

SMILES:

Brc1ccc(cc1)-c1nn(-c2ccc(cc2)C)c(N)c1

InChI:

InChI=1/C16H14BrN3/c1-11-2-8-14(9-3-11)20-16(18)10-15(19-20)12-4-6-13(17)7-5-12/h2-10H,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9791 kcal/mol

Physical Properties
Molecular Weight: 328.213 g/mol	logS: -5.53042	SlogP: 4.19242	Reactive groups: 0

Topological Properties
Globularity: 0.0150057	Sterimol/B1: 2.59701	Sterimol/B2: 2.76924	Sterimol/B3: 3.38565
Sterimol/B4: 6.1876	Sterimol/L: 17.7052

Surface and Volume Properties
Accessible surface: 546.433	Positive charged surface: 250.211	Negative charged surface: 296.221	Volume: 283
Hydrophobic surface: 479.616	Hydrophilic surface: 66.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.