MMsINC Database Search


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MMsINC code: MMs02275869

Type: Neutral
Formula: C₁₉H₁₆BrN₅O₃

SMILES:

Brc1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3N)cc2C)nc1

InChI:

InChI=1/C19H16BrN5O3/c1-11-8-13(6-7-16(11)28-19-22-9-12(20)10-23-19)24-18(27)25-17(26)14-4-2-3-5-15(14)21/h2-10H,21H2,1H3,(H2,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.955 kcal/mol

Physical Properties
Molecular Weight: 442.273 g/mol	logS: -5.84245	SlogP: 3.88392	Reactive groups: 0

Topological Properties
Globularity: 0.0444586	Sterimol/B1: 2.13576	Sterimol/B2: 2.29187	Sterimol/B3: 6.10051
Sterimol/B4: 6.77306	Sterimol/L: 21.1105

Surface and Volume Properties
Accessible surface: 662.838	Positive charged surface: 369.622	Negative charged surface: 293.216	Volume: 358
Hydrophobic surface: 509.572	Hydrophilic surface: 153.266

Pharmacophoric Properties
Hydrogen bond donors: 3	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.