MMsINC Database Search


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MMsINC code: MMs01041429

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₃

SMILES:

Brc1ccc(cc1)C1N=C(NC(=O)C1)NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H16BrN3O3/c1-25-14-4-2-3-12(9-14)17(24)22-18-20-15(10-16(23)21-18)11-5-7-13(19)8-6-11/h2-9,15H,10H2,1H3,(H2,20,21,22,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4271 kcal/mol

Physical Properties
Molecular Weight: 402.248 g/mol	logS: -5.18105	SlogP: 2.9002	Reactive groups: 0

Topological Properties
Globularity: 0.0341732	Sterimol/B1: 3.11496	Sterimol/B2: 3.76681	Sterimol/B3: 4.74085
Sterimol/B4: 8.06402	Sterimol/L: 16.2741

Surface and Volume Properties
Accessible surface: 615.453	Positive charged surface: 333.879	Negative charged surface: 281.574	Volume: 330.625
Hydrophobic surface: 480.918	Hydrophilic surface: 134.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.