MMsINC Database Search


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MMsINC code: MMs03216912

Type: Neutral
Formula: C₁₁H₉BrN₄

SMILES:

Brc1nc2c(n1C)ccc1nc(cnc12)C

InChI:

InChI=1/C11H9BrN4/c1-6-5-13-9-7(14-6)3-4-8-10(9)15-11(12)16(8)2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9149 kcal/mol

Physical Properties
Molecular Weight: 277.125 g/mol	logS: -3.00331	SlogP: 2.94662	Reactive groups: 0

Topological Properties
Globularity: 0.0119107	Sterimol/B1: 2.16601	Sterimol/B2: 2.5121	Sterimol/B3: 4.06775
Sterimol/B4: 5.24047	Sterimol/L: 13.2011

Surface and Volume Properties
Accessible surface: 436.3	Positive charged surface: 243.517	Negative charged surface: 192.783	Volume: 217.125
Hydrophobic surface: 364.533	Hydrophilic surface: 71.767

Pharmacophoric Properties
Hydrogen bond donors: 0	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.