MMsINC Database Search


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MMsINC code: MMs00181343

Type: Neutral
Formula: C₁₈H₁₅BrN₄O₃

SMILES:

Brc1cc\2c(N(C)C(=O)/C/2=N/NC(=O)CNC(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H15BrN4O3/c1-23-14-8-7-12(19)9-13(14)16(18(23)26)22-21-15(24)10-20-17(25)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,25)(H,21,24)/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.064 kcal/mol

Physical Properties
Molecular Weight: 415.247 g/mol	logS: -5.34485	SlogP: 1.6758	Reactive groups: 0

Topological Properties
Globularity: 0.00277197	Sterimol/B1: 2.29517	Sterimol/B2: 2.37632	Sterimol/B3: 2.51321
Sterimol/B4: 9.27739	Sterimol/L: 19.5904

Surface and Volume Properties
Accessible surface: 645.563	Positive charged surface: 330.505	Negative charged surface: 315.058	Volume: 338.5
Hydrophobic surface: 495.784	Hydrophilic surface: 149.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.