MMsINC Database Search


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MMsINC code: MMs00326462

Type: Neutral
Formula: C₁₇H₁₆BrN₃O₂

SMILES:

Brc1ccc(cc1)C1(O)N(N=C(C1)CC)C(=O)c1ccncc1

InChI:

InChI=1/C17H16BrN3O2/c1-2-15-11-17(23,13-3-5-14(18)6-4-13)21(20-15)16(22)12-7-9-19-10-8-12/h3-10,23H,2,11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4619 kcal/mol

Physical Properties
Molecular Weight: 374.238 g/mol	logS: -3.65652	SlogP: 3.6128	Reactive groups: 0

Topological Properties
Globularity: 0.172428	Sterimol/B1: 2.58894	Sterimol/B2: 3.78921	Sterimol/B3: 4.95847
Sterimol/B4: 9.15981	Sterimol/L: 13.9819

Surface and Volume Properties
Accessible surface: 561.744	Positive charged surface: 315.832	Negative charged surface: 245.912	Volume: 314.375
Hydrophobic surface: 468.066	Hydrophilic surface: 93.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.