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MMsINC code: MMs02198343

Type: Tautomer
Formula: C₂₀H₁₇BrN₄O₂

SMILES:

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

InChI:

InChI=1/C20H17BrN4O2/c1-12-18(20(27)25(24(12)2)14-6-4-3-5-7-14)22-11-16-15-10-13(21)8-9-17(15)23-19(16)26/h3-11,22H,1-2H3,(H,23,26)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.425 kcal/mol

Physical Properties
Molecular Weight: 425.286 g/mol	logS: -5.30529	SlogP: 3.4568	Reactive groups: 0

Topological Properties
Globularity: 0.019168	Sterimol/B1: 2.66867	Sterimol/B2: 2.69668	Sterimol/B3: 3.23518
Sterimol/B4: 8.49263	Sterimol/L: 17.7084

Surface and Volume Properties
Accessible surface: 622.187	Positive charged surface: 307.673	Negative charged surface: 314.514	Volume: 357.25
Hydrophobic surface: 508.647	Hydrophilic surface: 113.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02198342
NANOSIN-ZINC01514764