MMsINC Database Search


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MMsINC code: MMs00757459

Type: Neutral
Formula: C₁₄H₁₂BrN₃O₃

SMILES:

Brc1ccc(OCC(O\N=C(\N)/c2cccnc2)=O)cc1

InChI:

InChI=1/C14H12BrN3O3/c15-11-3-5-12(6-4-11)20-9-13(19)21-18-14(16)10-2-1-7-17-8-10/h1-8H,9H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.537 kcal/mol

Physical Properties
Molecular Weight: 350.172 g/mol	logS: -3.8373	SlogP: 2.0866	Reactive groups: 0

Topological Properties
Globularity: 0.00207459	Sterimol/B1: 2.37354	Sterimol/B2: 2.37656	Sterimol/B3: 3.83592
Sterimol/B4: 4.13811	Sterimol/L: 19.7531

Surface and Volume Properties
Accessible surface: 558.733	Positive charged surface: 302.463	Negative charged surface: 256.27	Volume: 280.625
Hydrophobic surface: 428.478	Hydrophilic surface: 130.255

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.