MMsINC Database Search


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MMsINC code: MMs01755791

Type: Neutral
Formula: C₂₀H₁₉BrN₄O₄

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(O)COc1cc2c(cc1)cccc2

InChI:

InChI=1/C20H19BrN4O4/c1-23-17-16(18(27)24(2)20(23)28)25(19(21)22-17)10-14(26)11-29-15-8-7-12-5-3-4-6-13(12)9-15/h3-9,14,26H,10-11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4684 kcal/mol

Physical Properties
Molecular Weight: 459.3 g/mol	logS: -5.90052	SlogP: 3.1469	Reactive groups: 0

Topological Properties
Globularity: 0.0543798	Sterimol/B1: 3.33365	Sterimol/B2: 5.07608	Sterimol/B3: 5.11997
Sterimol/B4: 6.21915	Sterimol/L: 20.1938

Surface and Volume Properties
Accessible surface: 668.958	Positive charged surface: 389.924	Negative charged surface: 267.967	Volume: 377.25
Hydrophobic surface: 547.467	Hydrophilic surface: 121.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.