MMsINC Database Search


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MMsINC code: MMs02336415

Type: Neutral
Formula: C₉H₈BrN₅

SMILES:

Brc1cc(ccc1)-c1nc(nc(n1)N)N

InChI:

InChI=1/C9H8BrN5/c10-6-3-1-2-5(4-6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-47.667 kcal/mol

Physical Properties
Molecular Weight: 266.102 g/mol	logS: -4.87149	SlogP: 1.4655	Reactive groups: 0

Topological Properties
Globularity: 2.76652e-07	Sterimol/B1: 2.16543	Sterimol/B2: 2.16657	Sterimol/B3: 3.10317
Sterimol/B4: 6.16725	Sterimol/L: 11.8501

Surface and Volume Properties
Accessible surface: 421.126	Positive charged surface: 217.027	Negative charged surface: 198.563	Volume: 203.375
Hydrophobic surface: 227.611	Hydrophilic surface: 193.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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.