MMsINC Database Search


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MMsINC code: MMs02613771

Type: Neutral
Formula: C₁₃H₉BrN₄

SMILES:

Brc1ccc(-n2ncc(c2)-c2ncncc2)cc1

InChI:

InChI=1/C13H9BrN4/c14-11-1-3-12(4-2-11)18-8-10(7-17-18)13-5-6-15-9-16-13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6032 kcal/mol

Physical Properties
Molecular Weight: 301.147 g/mol	logS: -3.92722	SlogP: 3.0918	Reactive groups: 0

Topological Properties
Globularity: 2.06468e-07	Sterimol/B1: 2.1642	Sterimol/B2: 2.1678	Sterimol/B3: 2.9407
Sterimol/B4: 5.61177	Sterimol/L: 16.3188

Surface and Volume Properties
Accessible surface: 478.036	Positive charged surface: 240	Negative charged surface: 238.035	Volume: 244.375
Hydrophobic surface: 382.392	Hydrophilic surface: 95.644

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.