MMsINC Database Search


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MMsINC code: MMs02609400

Type: Neutral
Formula: C₁₇H₁₅BrN₄O

SMILES:

Brc1cc(cnc1)-c1nc(nc(Nc2ccc(OC)cc2)c1)C

InChI:

InChI=1/C17H15BrN4O/c1-11-20-16(12-7-13(18)10-19-9-12)8-17(21-11)22-14-3-5-15(23-2)6-4-14/h3-10H,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6362 kcal/mol

Physical Properties
Molecular Weight: 371.238 g/mol	logS: -4.48942	SlogP: 4.36172	Reactive groups: 0

Topological Properties
Globularity: 0.0169488	Sterimol/B1: 1.969	Sterimol/B2: 2.37656	Sterimol/B3: 3.44743
Sterimol/B4: 7.20604	Sterimol/L: 19.4216

Surface and Volume Properties
Accessible surface: 585.601	Positive charged surface: 351.751	Negative charged surface: 229.192	Volume: 314.5
Hydrophobic surface: 510.018	Hydrophilic surface: 75.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.