MMsINC Database Search


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MMsINC code: MMs01883095

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₃

SMILES:

Brc1ccccc1Oc1c(nc(nc1C)N)-c1ccc(OC)cc1O

InChI:

InChI=1/C18H16BrN3O3/c1-10-17(25-15-6-4-3-5-13(15)19)16(22-18(20)21-10)12-8-7-11(24-2)9-14(12)23/h3-9,23H,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2766 kcal/mol

Physical Properties
Molecular Weight: 402.248 g/mol	logS: -5.88046	SlogP: 4.30322	Reactive groups: 0

Topological Properties
Globularity: 0.22193	Sterimol/B1: 2.97982	Sterimol/B2: 5.75417	Sterimol/B3: 5.99912
Sterimol/B4: 6.43926	Sterimol/L: 14.2693

Surface and Volume Properties
Accessible surface: 585.453	Positive charged surface: 352.473	Negative charged surface: 230.473	Volume: 330.375
Hydrophobic surface: 440.019	Hydrophilic surface: 145.434

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.