MMsINC Database Search


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MMsINC code: MMs02605740

Type: Neutral
Formula: C₂₀H₁₉BrN₄O₃

SMILES:

Brc1ccc(cc1)COc1ccc(cc1OC)\C=N\Nc1nc(cc(O)n1)C

InChI:

InChI=1/C20H19BrN4O3/c1-13-9-19(26)24-20(23-13)25-22-11-15-5-8-17(18(10-15)27-2)28-12-14-3-6-16(21)7-4-14/h3-11H,12H2,1-2H3,(H2,23,24,25,26)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5821 kcal/mol

Physical Properties
Molecular Weight: 443.301 g/mol	logS: -5.73326	SlogP: 4.55312	Reactive groups: 0

Topological Properties
Globularity: 0.021314	Sterimol/B1: 3.58722	Sterimol/B2: 3.65013	Sterimol/B3: 5.10831
Sterimol/B4: 6.65627	Sterimol/L: 23.028

Surface and Volume Properties
Accessible surface: 725.58	Positive charged surface: 429.251	Negative charged surface: 296.328	Volume: 376
Hydrophobic surface: 562.132	Hydrophilic surface: 163.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.