MMsINC Database Search


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MMsINC code: MMs02656505

Type: Neutral
Formula: C₆H₆BrN₅

SMILES:

Brc1nc2ncnc(N)c2n1C

InChI:

InChI=1/C6H6BrN5/c1-12-3-4(8)9-2-10-5(3)11-6(12)7/h2H,1H3,(H2,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.2432 kcal/mol

Physical Properties
Molecular Weight: 228.053 g/mol	logS: -3.09022	SlogP: 1.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0218314	Sterimol/B1: 2.18412	Sterimol/B2: 2.50791	Sterimol/B3: 3.42606
Sterimol/B4: 5.31787	Sterimol/L: 10.7654

Surface and Volume Properties
Accessible surface: 349.908	Positive charged surface: 192.98	Negative charged surface: 156.928	Volume: 161
Hydrophobic surface: 182.262	Hydrophilic surface: 167.646

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.