MMsINC Database Search


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MMsINC code: MMs03913385

Type: Neutral
Formula: C₁₉H₁₇BrN₄

SMILES:

Brc1ccc(cc1)C=1Nc2n(nc(n2)C)C(C=1)c1ccc(cc1)C

InChI:

InChI=1/C19H17BrN4/c1-12-3-5-15(6-4-12)18-11-17(14-7-9-16(20)10-8-14)22-19-21-13(2)23-24(18)19/h3-11,18H,1-2H3,(H,21,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8061 kcal/mol

Physical Properties
Molecular Weight: 381.277 g/mol	logS: -6.0882	SlogP: 4.80894	Reactive groups: 0

Topological Properties
Globularity: 0.125955	Sterimol/B1: 2.23397	Sterimol/B2: 2.70809	Sterimol/B3: 5.09505
Sterimol/B4: 10.364	Sterimol/L: 16.1862

Surface and Volume Properties
Accessible surface: 609.897	Positive charged surface: 300.98	Negative charged surface: 308.917	Volume: 334.25
Hydrophobic surface: 536.776	Hydrophilic surface: 73.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.