MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00913119

Type: Neutral
Formula: C₁₈H₁₈BrN₅

SMILES:

Brc1ccc(cc1)C1Nc2n(nc(n2)N)C(C1)c1ccccc1C

InChI:

InChI=1/C18H18BrN5/c1-11-4-2-3-5-14(11)16-10-15(12-6-8-13(19)9-7-12)21-18-22-17(20)23-24(16)18/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6631 kcal/mol

Physical Properties
Molecular Weight: 384.281 g/mol	logS: -6.04893	SlogP: 4.26852	Reactive groups: 0

Topological Properties
Globularity: 0.187135	Sterimol/B1: 2.09104	Sterimol/B2: 2.53566	Sterimol/B3: 6.66554
Sterimol/B4: 8.74032	Sterimol/L: 15.4527

Surface and Volume Properties
Accessible surface: 589.341	Positive charged surface: 316.349	Negative charged surface: 272.993	Volume: 328
Hydrophobic surface: 447.351	Hydrophilic surface: 141.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.