MMsINC Database Search


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MMsINC code: MMs01280986

Type: Neutral
Formula: C₂₀H₁₅BrN₄O₄

SMILES:

Brc1cc(cc2OCOc12)-c1nc2N(Cc3ccccc3)C(=O)NC(=O)c2n1C

InChI:

InChI=1/C20H15BrN4O4/c1-24-15-18(22-17(24)12-7-13(21)16-14(8-12)28-10-29-16)25(20(27)23-19(15)26)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7828 kcal/mol

Physical Properties
Molecular Weight: 455.268 g/mol	logS: -6.29337	SlogP: 4.0739	Reactive groups: 0

Topological Properties
Globularity: 0.0558398	Sterimol/B1: 2.30787	Sterimol/B2: 3.3208	Sterimol/B3: 4.85542
Sterimol/B4: 8.97031	Sterimol/L: 17.1576

Surface and Volume Properties
Accessible surface: 621.772	Positive charged surface: 342.773	Negative charged surface: 279	Volume: 361.125
Hydrophobic surface: 443.501	Hydrophilic surface: 178.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.