MMsINC Database Search


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MMsINC code: MMs02993405

Type: Neutral
Formula: C₂₀H₁₄BrN₃O

SMILES:

Brc1cc(\C=N\c2ccc(cc2)-c2[nH]c3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C20H14BrN3O/c21-15-7-10-19(25)14(11-15)12-22-16-8-5-13(6-9-16)20-23-17-3-1-2-4-18(17)24-20/h1-12,25H,(H,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6906 kcal/mol

Physical Properties
Molecular Weight: 392.256 g/mol	logS: -7.14342	SlogP: 5.4486	Reactive groups: 0

Topological Properties
Globularity: 0.0115509	Sterimol/B1: 2.72869	Sterimol/B2: 3.52875	Sterimol/B3: 3.94674
Sterimol/B4: 4.75033	Sterimol/L: 20.1457

Surface and Volume Properties
Accessible surface: 628.481	Positive charged surface: 305.514	Negative charged surface: 322.967	Volume: 333.5
Hydrophobic surface: 542.673	Hydrophilic surface: 85.808

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.