MMsINC Database Search


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MMsINC code: MMs00873777

Type: Neutral
Formula: C₁₈H₁₄BrN₅

SMILES:

Brc1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H14BrN5/c1-12-2-8-15(9-3-12)24-18-16(10-22-24)17(20-11-21-18)23-14-6-4-13(19)5-7-14/h2-11H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7049 kcal/mol

Physical Properties
Molecular Weight: 380.249 g/mol	logS: -6.54872	SlogP: 4.63002	Reactive groups: 0

Topological Properties
Globularity: 0.0218018	Sterimol/B1: 2.82509	Sterimol/B2: 2.9343	Sterimol/B3: 3.59926
Sterimol/B4: 5.33589	Sterimol/L: 19.6712

Surface and Volume Properties
Accessible surface: 595.282	Positive charged surface: 320.368	Negative charged surface: 268.965	Volume: 320
Hydrophobic surface: 520.626	Hydrophilic surface: 74.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.