MMsINC Database Search


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MMsINC code: MMs01605912

Type: Neutral
Formula: C₁₆H₁₄BrN₅O₂

SMILES:

Brc1cc(cnc1)C(=O)NNC(=O)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C16H14BrN5O2/c1-22-13-5-3-2-4-12(13)19-14(22)7-15(23)20-21-16(24)10-6-11(17)9-18-8-10/h2-6,8-9H,7H2,1H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9068 kcal/mol

Physical Properties
Molecular Weight: 388.225 g/mol	logS: -3.62265	SlogP: 2.09367	Reactive groups: 0

Topological Properties
Globularity: 0.0579683	Sterimol/B1: 2.15486	Sterimol/B2: 2.36809	Sterimol/B3: 5.52525
Sterimol/B4: 5.61833	Sterimol/L: 19.7003

Surface and Volume Properties
Accessible surface: 601.396	Positive charged surface: 332.762	Negative charged surface: 268.634	Volume: 312.375
Hydrophobic surface: 464.511	Hydrophilic surface: 136.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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.