MMsINC Database Search


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MMsINC code: MMs03255726

Type: Neutral
Formula: C₁₁H₈BrN₅

SMILES:

Brc1ccc(cc1)-c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C11H8BrN5/c12-7-3-1-6(2-4-7)10-16-8-9(13)14-5-15-11(8)17-10/h1-5H,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5675 kcal/mol

Physical Properties
Molecular Weight: 290.124 g/mol	logS: -5.28013	SlogP: 2.3646	Reactive groups: 0

Topological Properties
Globularity: 3.14372e-07	Sterimol/B1: 2.16446	Sterimol/B2: 2.16754	Sterimol/B3: 2.87152
Sterimol/B4: 5.00939	Sterimol/L: 14.9123

Surface and Volume Properties
Accessible surface: 444.67	Positive charged surface: 244.596	Negative charged surface: 200.075	Volume: 223.625
Hydrophobic surface: 276.087	Hydrophilic surface: 168.583

Pharmacophoric Properties
Hydrogen bond donors: 4	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.