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MMsINC code: MMs00054544

Type: Neutral
Formula: C₁₈H₁₆BrN₅O₂

SMILES:

Brc1cc2c([nH]cc2C(=O)C(=O)N2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C18H16BrN5O2/c19-12-2-3-15-13(10-12)14(11-22-15)16(25)17(26)23-6-8-24(9-7-23)18-20-4-1-5-21-18/h1-5,10-11,22H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.458 kcal/mol

Physical Properties
Molecular Weight: 414.263 g/mol	logS: -4.51185	SlogP: 2.2519	Reactive groups: 0

Topological Properties
Globularity: 0.0433574	Sterimol/B1: 2.22645	Sterimol/B2: 4.93344	Sterimol/B3: 5.08272
Sterimol/B4: 5.24459	Sterimol/L: 18.3927

Surface and Volume Properties
Accessible surface: 617.577	Positive charged surface: 374.233	Negative charged surface: 237.197	Volume: 337.75
Hydrophobic surface: 488.196	Hydrophilic surface: 129.381

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.