MMsINC Database Search


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MMsINC code: MMs02341600

Type: Neutral
Formula: C₇H₆BrN₃

SMILES:

Brc1nn(c2ncccc12)C

InChI:

InChI=1/C7H6BrN3/c1-11-7-5(6(8)10-11)3-2-4-9-7/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1166 kcal/mol

Physical Properties
Molecular Weight: 212.05 g/mol	logS: -2.94218	SlogP: 2.09	Reactive groups: 0

Topological Properties
Globularity: 0.0205972	Sterimol/B1: 2.16502	Sterimol/B2: 2.5129	Sterimol/B3: 3.49827
Sterimol/B4: 6.65424	Sterimol/L: 10.0509

Surface and Volume Properties
Accessible surface: 350.23	Positive charged surface: 188.804	Negative charged surface: 155.866	Volume: 157.125
Hydrophobic surface: 315.681	Hydrophilic surface: 34.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.