MMsINC Database Search


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MMsINC code: MMs00688516

Type: Neutral
Formula: C₁₅H₁₄BrN₅O₂

SMILES:

Brc1cc\2c(N(CC)C(=O)/C/2=N/NC(=O)c2[nH]nc(c2)C)cc1

InChI:

InChI=1/C15H14BrN5O2/c1-3-21-12-5-4-9(16)7-10(12)13(15(21)23)19-20-14(22)11-6-8(2)17-18-11/h4-7H,3H2,1-2H3,(H,17,18)(H,20,22)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5015 kcal/mol

Physical Properties
Molecular Weight: 376.214 g/mol	logS: -4.40184	SlogP: 1.98122	Reactive groups: 0

Topological Properties
Globularity: 0.015066	Sterimol/B1: 2.06619	Sterimol/B2: 2.45877	Sterimol/B3: 3.4305
Sterimol/B4: 9.69612	Sterimol/L: 16.9952

Surface and Volume Properties
Accessible surface: 579.455	Positive charged surface: 290.232	Negative charged surface: 289.223	Volume: 303.125
Hydrophobic surface: 405.257	Hydrophilic surface: 174.198

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.