MMsINC Database Search


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MMsINC code: MMs03043214

Type: Neutral
Formula: C₁₈H₁₇BrN₄O

SMILES:

Brc1cc(cnc1)-c1nn(c2NCCc12)-c1ccccc1OCC

InChI:

InChI=1/C18H17BrN4O/c1-2-24-16-6-4-3-5-15(16)23-18-14(7-8-21-18)17(22-23)12-9-13(19)11-20-10-12/h3-6,9-11,21H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.128 kcal/mol

Physical Properties
Molecular Weight: 385.265 g/mol	logS: -4.4354	SlogP: 4.06347	Reactive groups: 0

Topological Properties
Globularity: 0.0374087	Sterimol/B1: 2.42527	Sterimol/B2: 2.72022	Sterimol/B3: 3.65869
Sterimol/B4: 10.3893	Sterimol/L: 14.7834

Surface and Volume Properties
Accessible surface: 583.408	Positive charged surface: 357.149	Negative charged surface: 226.259	Volume: 329.25
Hydrophobic surface: 500.864	Hydrophilic surface: 82.544

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.