MMsINC Database Search


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MMsINC code: MMs00871584

Type: Neutral
Formula: C₁₈H₁₄BrN₅

SMILES:

Brc1ccc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C18H14BrN5/c1-12-3-2-4-15(9-12)24-18-16(10-22-24)17(20-11-21-18)23-14-7-5-13(19)6-8-14/h2-11H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7294 kcal/mol

Physical Properties
Molecular Weight: 380.249 g/mol	logS: -6.54872	SlogP: 4.63002	Reactive groups: 0

Topological Properties
Globularity: 0.0296982	Sterimol/B1: 2.53159	Sterimol/B2: 3.41561	Sterimol/B3: 3.95344
Sterimol/B4: 5.46715	Sterimol/L: 19.5243

Surface and Volume Properties
Accessible surface: 587.86	Positive charged surface: 315.357	Negative charged surface: 267.586	Volume: 321.125
Hydrophobic surface: 515.782	Hydrophilic surface: 72.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.