MMsINC Database Search


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MMsINC code: MMs02191580

Type: Neutral
Formula: C₁₄H₁₂BrN₃O₂

SMILES:

Brc1cc(C(=O)N\N=C(/C)\c2ccncc2)c(O)cc1

InChI:

InChI=1/C14H12BrN3O2/c1-9(10-4-6-16-7-5-10)17-18-14(20)12-8-11(15)2-3-13(12)19/h2-8,19H,1H3,(H,18,20)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.297 kcal/mol

Physical Properties
Molecular Weight: 334.173 g/mol	logS: -3.31461	SlogP: 2.7037	Reactive groups: 0

Topological Properties
Globularity: 0.0389795	Sterimol/B1: 2.44958	Sterimol/B2: 2.64508	Sterimol/B3: 3.20224
Sterimol/B4: 8.00398	Sterimol/L: 13.2934

Surface and Volume Properties
Accessible surface: 504.142	Positive charged surface: 265.998	Negative charged surface: 238.144	Volume: 268.875
Hydrophobic surface: 391.382	Hydrophilic surface: 112.76

Pharmacophoric Properties
Hydrogen bond donors: 2	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.