MMsINC Database Search


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MMsINC code: MMs03062773

Type: Neutral
Formula: C₁₆H₁₃BrN₄

SMILES:

Brc1ccc(-n2nc(c3CCNc23)-c2ccncc2)cc1

InChI:

InChI=1/C16H13BrN4/c17-12-1-3-13(4-2-12)21-16-14(7-10-19-16)15(20-21)11-5-8-18-9-6-11/h1-6,8-9,19H,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.463 kcal/mol

Physical Properties
Molecular Weight: 341.212 g/mol	logS: -4.05781	SlogP: 3.66477	Reactive groups: 0

Topological Properties
Globularity: 0.053835	Sterimol/B1: 2.10348	Sterimol/B2: 3.22267	Sterimol/B3: 3.57878
Sterimol/B4: 7.39079	Sterimol/L: 16.2001

Surface and Volume Properties
Accessible surface: 534.898	Positive charged surface: 312.34	Negative charged surface: 222.558	Volume: 284.375
Hydrophobic surface: 467.548	Hydrophilic surface: 67.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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.