MMsINC Database Search


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MMsINC code: MMs00512856

Type: Neutral
Formula: C₁₉H₁₅BrN₄O₂

SMILES:

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

InChI:

InChI=1/C19H15BrN4O2/c1-11-16(19(26)24(23(11)2)13-6-4-3-5-7-13)22-17-14-10-12(20)8-9-15(14)21-18(17)25/h3-10H,1-2H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.807 kcal/mol

Physical Properties
Molecular Weight: 411.259 g/mol	logS: -5.68231	SlogP: 3.3154	Reactive groups: 0

Topological Properties
Globularity: 0.143757	Sterimol/B1: 2.41903	Sterimol/B2: 3.94699	Sterimol/B3: 5.25321
Sterimol/B4: 7.76124	Sterimol/L: 14.7825

Surface and Volume Properties
Accessible surface: 573.601	Positive charged surface: 290.602	Negative charged surface: 282.998	Volume: 337.875
Hydrophobic surface: 443.924	Hydrophilic surface: 129.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.