MMsINC Database Search


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MMsINC code: MMs00205163

Type: Neutral
Formula: C₁₇H₁₆BrN₃O₂

SMILES:

Brc1cc(ccc1)C(=O)N1N=C(CC1(O)c1ccncc1)CC

InChI:

InChI=1/C17H16BrN3O2/c1-2-15-11-17(23,13-6-8-19-9-7-13)21(20-15)16(22)12-4-3-5-14(18)10-12/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)=91.8048 kcal/mol

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

Topological Properties
Globularity: 0.150098	Sterimol/B1: 2.50023	Sterimol/B2: 3.91244	Sterimol/B3: 4.59752
Sterimol/B4: 10.0862	Sterimol/L: 14.0603

Surface and Volume Properties
Accessible surface: 555.539	Positive charged surface: 313.096	Negative charged surface: 242.443	Volume: 313.625
Hydrophobic surface: 462.953	Hydrophilic surface: 92.586

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.