MMsINC Database Search


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MMsINC code: MMs02795756

Type: Neutral
Formula: C₁₇H₁₇BrN₄

SMILES:

Brc1cc2c(ncnc2N(CCc2ccncc2)CC)cc1

InChI:

InChI=1/C17H17BrN4/c1-2-22(10-7-13-5-8-19-9-6-13)17-15-11-14(18)3-4-16(15)20-12-21-17/h3-6,8-9,11-12H,2,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.383 kcal/mol

Physical Properties
Molecular Weight: 357.255 g/mol	logS: -4.36192	SlogP: 3.85627	Reactive groups: 0

Topological Properties
Globularity: 0.175346	Sterimol/B1: 2.50577	Sterimol/B2: 3.52262	Sterimol/B3: 6.71436
Sterimol/B4: 7.18291	Sterimol/L: 14.7321

Surface and Volume Properties
Accessible surface: 560.062	Positive charged surface: 340.69	Negative charged surface: 217.602	Volume: 311.5
Hydrophobic surface: 457.68	Hydrophilic surface: 102.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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.